Task 38615127

Name hif2a_2_A28_A15_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND6445_0
Workunit 31567429
Created 17 Apr 2026, 16:46:41 UTC
Sent 17 Apr 2026, 17:01:47 UTC
Report deadline 22 Apr 2026, 17:01:47 UTC
Received 18 Apr 2026, 3:51:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 2 hours 4 min 14 sec
CPU time 2 hours 3 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.45 MB
Peak swap size 9.55 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:47:45 (47740): wrapper (7.9.26016): starting
18:47:45 (47740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
18:47:46 (47740): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:47:46 (47740): 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
20:50:50 (47740): C:/Windows/system32/cmd.exe exited; CPU time 7432.453125
20:50:50 (47740): 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: 157366513 bytes.
Dumping objects ->
{3835428} normal block at 0x0000024FF9335F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x0000024FF9335EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x0000024FF9336190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x0000024FF9336350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x0000024FF93360B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x0000024FFB097FB0, 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) : {3835340} normal block at 0x0000024FF932D740, 8 bytes long.
 Data: <  .&#249;O   > 00 00 2E F9 4F 02 00 00 
{3833957} normal block at 0x0000024FF932DD30, 8 bytes long.
 Data: <&#192;E &#251;O   > C0 45 0F FB 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024FF9320AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024FF9321C50, 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 0x0000024FF9335320, 16 bytes long.
 Data: <8]3&#249;O           > 38 5D 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024FF9335140, 16 bytes long.
 Data: < ]3&#249;O           > 10 5D 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024FF93307F0, 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 0x0000024FF9334A60, 16 bytes long.
 Data: <&#232;\3&#249;O           > E8 5C 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024FF93350F0, 16 bytes long.
 Data: <&#192;\3&#249;O           > C0 5C 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024FF9334AB0, 16 bytes long.
 Data: < \3&#249;O           > 98 5C 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024FF9334D30, 16 bytes long.
 Data: <p\3&#249;O           > 70 5C 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024FF93364A0, 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 0x0000024FF9335230, 16 bytes long.
 Data: <  2&#249;O           > 18 07 32 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024FF9331570, 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 0x0000024FF9334C40, 16 bytes long.
 Data: <&#240; 2&#249;O           > F0 06 32 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024FF9334CE0, 16 bytes long.
 Data: <&#200; 2&#249;O           > C8 06 32 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024FF93346F0, 16 bytes long.
 Data: <&#160; 2&#249;O           > A0 06 32 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024FF9334A10, 16 bytes long.
 Data: <x 2&#249;O           > 78 06 32 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024FF9334EC0, 16 bytes long.
 Data: <P 2&#249;O           > 50 06 32 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024FF9335050, 16 bytes long.
 Data: <( 2&#249;O           > 28 06 32 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024FF9330D30, 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 0x0000024FF9334FB0, 16 bytes long.
 Data: <  2&#249;O           > 00 06 32 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024FF9320600, 320 bytes long.
 Data: <&#176;O3&#249;O   0 3&#249;O   > B0 4F 33 F9 4F 02 00 00 30 0D 33 F9 4F 02 00 00 
{274} normal block at 0x0000024FF93348D0, 16 bytes long.
 Data: <P\3&#249;O           > 50 5C 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024FF93355A0, 16 bytes long.
 Data: <(\3&#249;O           > 28 5C 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024FF9331510, 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 0x0000024FF9334790, 16 bytes long.
 Data: < \3&#249;O           > 00 5C 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024FF93308B0, 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 0x0000024FF93353C0, 16 bytes long.
 Data: <H[3&#249;O           > 48 5B 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024FF9334BF0, 16 bytes long.
 Data: < [3&#249;O           > 20 5B 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024FF9335000, 16 bytes long.
 Data: <&#248;Z3&#249;O           > F8 5A 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024FF9335410, 16 bytes long.
 Data: <&#208;Z3&#249;O           > D0 5A 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024FF9334880, 16 bytes long.
 Data: <&#168;Z3&#249;O           > A8 5A 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024FF9334F60, 16 bytes long.
 Data: < Z3&#249;O           > 80 5A 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024FF9334E70, 16 bytes long.
 Data: <0&#210;1&#249;O           > 30 D2 31 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024FF931D230, 40 bytes long.
 Data: <pN3&#249;O   &#176; 	&#251;O   > 70 4E 33 F9 4F 02 00 00 B0 7F 09 FB 4F 02 00 00 
{260} normal block at 0x0000024FF9334BA0, 16 bytes long.
 Data: <`Z3&#249;O           > 60 5A 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024FF9334650, 16 bytes long.
 Data: <8Z3&#249;O           > 38 5A 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024FF9330CD0, 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 0x0000024FF93347E0, 16 bytes long.
 Data: < Z3&#249;O           > 10 5A 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024FF9335A10, 992 bytes long.
 Data: <&#224;G3&#249;O   &#208; 3&#249;O   > E0 47 33 F9 4F 02 00 00 D0 0C 33 F9 4F 02 00 00 
{92} normal block at 0x0000024FF93312D0, 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 0x0000024FF932D9C0, 16 bytes long.
 Data: <0 3&#249;O           > 30 06 33 F9 4F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024FF9330630, 40 bytes long.
 Data: <&#192;&#217;2&#249;O   &#208; 3&#249;O   > C0 D9 32 F9 4F 02 00 00 D0 12 33 F9 4F 02 00 00 
{69} normal block at 0x0000024FF932D6A0, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024FF932D830, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024FF932D470, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024FF932D600, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024FF932DBA0, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024FF932DA60, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024FF932DB50, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024FF932D650, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024FF932CED0, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024FF932D1A0, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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