Task 38620580

Name hif2a_2_A28_A22_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND9613_0
Workunit 31571721
Created 19 Apr 2026, 10:01:24 UTC
Sent 19 Apr 2026, 10:01:28 UTC
Report deadline 24 Apr 2026, 10:01:28 UTC
Received 19 Apr 2026, 13:49:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627029
Run time 2 hours 52 min 9 sec
CPU time 2 hours 44 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,317.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 421.42 MB
Peak swap size 2.00 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:44:58 (50244): wrapper (7.9.26016): starting
03:44:58 (50244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
03:45:16 (50244): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:45:16 (50244): 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
06:49:15 (50244): C:/Windows/system32/cmd.exe exited; CPU time 9888.234375
06:49:15 (50244): 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: 191242879 bytes.
Dumping objects ->
{3835277} normal block at 0x00000241CD881930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x00000241CD881150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x00000241CD8818C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x00000241CD881850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000241CD881690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x00000241CDD16960, 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) : {3835188} normal block at 0x00000241CBF06CD0, 8 bytes long.
 Data: <  &#237;&#203;A   > 00 00 ED CB 41 02 00 00 
{3834045} normal block at 0x00000241CBF06B90, 8 bytes long.
 Data: <&#224;<&#215;&#205;A   > E0 3C D7 CD 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000241CBF10FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000241CBF11F00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000241CBF12AF0, 16 bytes long.
 Data: <&#248;F&#241;&#203;A           > F8 46 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000241CBF12050, 16 bytes long.
 Data: <&#208;F&#241;&#203;A           > D0 46 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000241CBF0D1E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000241CBF12A00, 16 bytes long.
 Data: <&#168;F&#241;&#203;A           > A8 46 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000241CBF12000, 16 bytes long.
 Data: < F&#241;&#203;A           > 80 46 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000241CBF129B0, 16 bytes long.
 Data: <XF&#241;&#203;A           > 58 46 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000241CBF12960, 16 bytes long.
 Data: <0F&#241;&#203;A           > 30 46 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000241CBF0BA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000241CBF12910, 16 bytes long.
 Data: <  &#241;&#203;A           > 98 1E F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000241CBF0DC60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000241CBF122D0, 16 bytes long.
 Data: <p &#241;&#203;A           > 70 1E F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000241CBF12870, 16 bytes long.
 Data: <H &#241;&#203;A           > 48 1E F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000241CBF12E10, 16 bytes long.
 Data: <  &#241;&#203;A           > 20 1E F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000241CBF12820, 16 bytes long.
 Data: <&#248; &#241;&#203;A           > F8 1D F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000241CBF12A50, 16 bytes long.
 Data: <&#208; &#241;&#203;A           > D0 1D F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000241CBF12280, 16 bytes long.
 Data: <&#168; &#241;&#203;A           > A8 1D F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000241CBF0CFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000241CBF12780, 16 bytes long.
 Data: <  &#241;&#203;A           > 80 1D F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000241CBF11D80, 320 bytes long.
 Data: < '&#241;&#203;A   &#160;&#207;&#240;&#203;A   > 80 27 F1 CB 41 02 00 00 A0 CF F0 CB 41 02 00 00 
{273} normal block at 0x00000241CBF126E0, 16 bytes long.
 Data: < F&#241;&#203;A           > 10 46 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000241CBF12500, 16 bytes long.
 Data: <&#232;E&#241;&#203;A           > E8 45 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000241CBF0D180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000241CBF128C0, 16 bytes long.
 Data: <&#192;E&#241;&#203;A           > C0 45 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000241CBF0D840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000241CBF12410, 16 bytes long.
 Data: < E&#241;&#203;A           > 08 45 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000241CBF12BE0, 16 bytes long.
 Data: <&#224;D&#241;&#203;A           > E0 44 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000241CBF121E0, 16 bytes long.
 Data: <&#184;D&#241;&#203;A           > B8 44 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000241CBF12F00, 16 bytes long.
 Data: < D&#241;&#203;A           > 90 44 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000241CBF12190, 16 bytes long.
 Data: <hD&#241;&#203;A           > 68 44 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000241CBF123C0, 16 bytes long.
 Data: <@D&#241;&#203;A           > 40 44 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000241CBF124B0, 16 bytes long.
 Data: < &#181;&#240;&#203;A           > 80 B5 F0 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000241CBF0B580, 40 bytes long.
 Data: <&#176;$&#241;&#203;A   `i&#209;&#205;A   > B0 24 F1 CB 41 02 00 00 60 69 D1 CD 41 02 00 00 
{259} normal block at 0x00000241CBF12E60, 16 bytes long.
 Data: < D&#241;&#203;A           > 20 44 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000241CBF125A0, 16 bytes long.
 Data: <&#248;C&#241;&#203;A           > F8 43 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000241CBF0DCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000241CBF12F50, 16 bytes long.
 Data: <&#208;C&#241;&#203;A           > D0 43 F1 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000241CBF143D0, 992 bytes long.
 Data: <P/&#241;&#203;A   &#192;&#220;&#240;&#203;A   > 50 2F F1 CB 41 02 00 00 C0 DC F0 CB 41 02 00 00 
{91} normal block at 0x00000241CBF0D5A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000241CBF071D0, 16 bytes long.
 Data: < &#184;&#240;&#203;A           > 90 B8 F0 CB 41 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000241CBF0B890, 40 bytes long.
 Data: <&#208;q&#240;&#203;A   &#160;&#213;&#240;&#203;A   > D0 71 F0 CB 41 02 00 00 A0 D5 F0 CB 41 02 00 00 
{66} normal block at 0x00000241CBF067D0, 16 bytes long.
 Data: < &#234;&#237;s&#246;           > 80 EA ED 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000241CBF06FA0, 16 bytes long.
 Data: <@&#233;&#237;s&#246;           > 40 E9 ED 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000241CBF06A00, 16 bytes long.
 Data: <&#248;W&#234;s&#246;           > F8 57 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000241CBF07130, 16 bytes long.
 Data: <&#216;W&#234;s&#246;           > D8 57 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000241CBF07180, 16 bytes long.
 Data: <P &#234;s&#246;           > 50 04 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000241CBF069B0, 16 bytes long.
 Data: <0 &#234;s&#246;           > 30 04 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000241CBF06F50, 16 bytes long.
 Data: <&#224; &#234;s&#246;           > E0 02 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000241CBF06C80, 16 bytes long.
 Data: <  &#234;s&#246;           > 10 04 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000241CBF07310, 16 bytes long.
 Data: <p &#234;s&#246;           > 70 04 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000241CBF06960, 16 bytes long.
 Data: < &#192;&#232;s&#246;           > 18 C0 E8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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