Task 38582359

Name HIF2A_A21_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9942_0
Workunit 31546683
Created 13 Dec 2025, 2:38:51 UTC
Sent 13 Dec 2025, 2:38:59 UTC
Report deadline 18 Dec 2025, 2:38:59 UTC
Received 13 Dec 2025, 10:24:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626120
Run time 4 hours 8 min 44 sec
CPU time 3 hours 45 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.89 MB
Peak swap size 6.48 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:15:02 (23016): wrapper (7.9.26016): starting
00:15:02 (23016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
00:15:03 (23016): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:15:03 (23016): 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\17\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\17\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
04:22:58 (23016): C:/Windows/system32/cmd.exe exited; CPU time 13518.015625
04:22:58 (23016): 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: 339428349 bytes.
Dumping objects ->
{3835514} normal block at 0x00000187AF8AB890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000187ADBA4D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x00000187ADBA4850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x00000187ADBA4D20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x00000187ADBA47E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x00000187AF894380, 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) : {3835426} normal block at 0x00000187ADB9D990, 8 bytes long.
 Data: <  &#254;&#173;&#135;   > 00 00 FE AD 87 01 00 00 
{3833957} normal block at 0x00000187ADB9DD00, 8 bytes long.
 Data: < &#213;&#184;&#173;&#135;   > 20 D5 B8 AD 87 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000187ADB911D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000187ADB91BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000187ADBA5B60, 16 bytes long.
 Data: < e&#186;&#173;&#135;           > 88 65 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000187ADBA5C00, 16 bytes long.
 Data: <`e&#186;&#173;&#135;           > 60 65 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000187ADBA0950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000187ADBA5610, 16 bytes long.
 Data: <8e&#186;&#173;&#135;           > 38 65 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000187ADBA5CF0, 16 bytes long.
 Data: < e&#186;&#173;&#135;           > 10 65 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000187ADBA57F0, 16 bytes long.
 Data: <&#232;d&#186;&#173;&#135;           > E8 64 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000187ADBA5340, 16 bytes long.
 Data: <&#192;d&#186;&#173;&#135;           > C0 64 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000187ADBA4690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000187ADBA6060, 16 bytes long.
 Data: <&#216;&#178;&#184;&#173;&#135;           > D8 B2 B8 AD 87 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000187ADBA0830, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000187ADBA6100, 16 bytes long.
 Data: <&#176;&#178;&#184;&#173;&#135;           > B0 B2 B8 AD 87 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000187ADBA5E80, 16 bytes long.
 Data: < &#178;&#184;&#173;&#135;           > 88 B2 B8 AD 87 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000187ADBA5570, 16 bytes long.
 Data: <`&#178;&#184;&#173;&#135;           > 60 B2 B8 AD 87 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000187ADBA5D90, 16 bytes long.
 Data: <8&#178;&#184;&#173;&#135;           > 38 B2 B8 AD 87 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000187ADBA5E30, 16 bytes long.
 Data: < &#178;&#184;&#173;&#135;           > 10 B2 B8 AD 87 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000187ADBA5F20, 16 bytes long.
 Data: <&#232;&#177;&#184;&#173;&#135;           > E8 B1 B8 AD 87 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000187ADBA12B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000187ADBA57A0, 16 bytes long.
 Data: <&#192;&#177;&#184;&#173;&#135;           > C0 B1 B8 AD 87 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000187ADB8B1C0, 320 bytes long.
 Data: <&#160;W&#186;&#173;&#135;   &#176; &#186;&#173;&#135;   > A0 57 BA AD 87 01 00 00 B0 12 BA AD 87 01 00 00 
{274} normal block at 0x00000187ADBA60B0, 16 bytes long.
 Data: <&#160;d&#186;&#173;&#135;           > A0 64 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000187ADBA5930, 16 bytes long.
 Data: <xd&#186;&#173;&#135;           > 78 64 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000187ADBA1370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000187ADBA5B10, 16 bytes long.
 Data: <Pd&#186;&#173;&#135;           > 50 64 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000187ADBA0D70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000187ADBA5ED0, 16 bytes long.
 Data: < c&#186;&#173;&#135;           > 98 63 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000187ADBA5520, 16 bytes long.
 Data: <pc&#186;&#173;&#135;           > 70 63 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000187ADBA5D40, 16 bytes long.
 Data: <Hc&#186;&#173;&#135;           > 48 63 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000187ADBA5890, 16 bytes long.
 Data: < c&#186;&#173;&#135;           > 20 63 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000187ADBA5DE0, 16 bytes long.
 Data: <&#248;b&#186;&#173;&#135;           > F8 62 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000187ADBA5FC0, 16 bytes long.
 Data: <&#208;b&#186;&#173;&#135;           > D0 62 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000187ADBA6010, 16 bytes long.
 Data: <&#192;H&#186;&#173;&#135;           > C0 48 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000187ADBA48C0, 40 bytes long.
 Data: < `&#186;&#173;&#135;    C&#137;&#175;&#135;   > 10 60 BA AD 87 01 00 00 80 43 89 AF 87 01 00 00 
{260} normal block at 0x00000187ADBA5750, 16 bytes long.
 Data: <&#176;b&#186;&#173;&#135;           > B0 62 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000187ADBA54D0, 16 bytes long.
 Data: < b&#186;&#173;&#135;           > 88 62 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000187ADBA0B90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000187ADBA5700, 16 bytes long.
 Data: <`b&#186;&#173;&#135;           > 60 62 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000187ADBA6260, 992 bytes long.
 Data: < W&#186;&#173;&#135;     &#186;&#173;&#135;   > 00 57 BA AD 87 01 00 00 90 0B BA AD 87 01 00 00 
{92} normal block at 0x00000187ADBA15B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000187ADB9DA80, 16 bytes long.
 Data: <&#160; &#186;&#173;&#135;           > A0 06 BA AD 87 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000187ADBA06A0, 40 bytes long.
 Data: < &#218;&#185;&#173;&#135;   &#176; &#186;&#173;&#135;   > 80 DA B9 AD 87 01 00 00 B0 15 BA AD 87 01 00 00 
{69} normal block at 0x00000187ADB9D3A0, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000187ADB9D9E0, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000187ADB9CF40, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000187ADB9DA30, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000187ADB9DBC0, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000187ADB9DB20, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000187ADB9DDA0, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000187ADB9DC60, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000187ADB9D710, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000187ADB9D4E0, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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