Task 38614591

Name hif2a_2_A17_A25_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND7390_0
Workunit 31566952
Created 17 Apr 2026, 13:40:57 UTC
Sent 17 Apr 2026, 13:44:25 UTC
Report deadline 22 Apr 2026, 13:44:25 UTC
Received 17 Apr 2026, 21:52:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649352
Run time 8 hours 7 min 5 sec
CPU time 4 hours 24 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,126.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 501.54 MB
Peak swap size 12.55 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:46:11 (27500): wrapper (7.9.26016): starting
07:46:11 (27500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
07:46:13 (27500): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:46:13 (27500): 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\32\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\32\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
15:51:34 (27500): C:/Windows/system32/cmd.exe exited; CPU time 15851.859375
15:51:34 (27500): 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: 488375383 bytes.
Dumping objects ->
{3835221} normal block at 0x00000237F40FA9F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x00000237F23F4B80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000237F23F4DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x00000237F23F4B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x00000237F23F5130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x00000237F40E60C0, 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) : {3835133} normal block at 0x00000237F23EE900, 8 bytes long.
 Data: <  6&#242;7   > 00 00 36 F2 37 02 00 00 
{3833957} normal block at 0x00000237F23EE400, 8 bytes long.
 Data: <p&#235;L&#242;7   > 70 EB 4C F2 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000237F23E1AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000237F23E3340, 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 0x00000237F23F5E90, 16 bytes long.
 Data: < e?&#242;7           > 98 65 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000237F23F5580, 16 bytes long.
 Data: <pe?&#242;7           > 70 65 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000237F23F1A70, 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 0x00000237F23F5DF0, 16 bytes long.
 Data: <He?&#242;7           > 48 65 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000237F23F5D00, 16 bytes long.
 Data: < e?&#242;7           > 20 65 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000237F23F5B70, 16 bytes long.
 Data: <&#248;d?&#242;7           > F8 64 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000237F23F5530, 16 bytes long.
 Data: <&#208;d?&#242;7           > D0 64 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000237F23F4F00, 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 0x00000237F23F5760, 16 bytes long.
 Data: <&#184; >&#242;7           > B8 00 3E F2 37 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000237F23F1D70, 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 0x00000237F23F5CB0, 16 bytes long.
 Data: <  >&#242;7           > 90 00 3E F2 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000237F23F5E40, 16 bytes long.
 Data: <h >&#242;7           > 68 00 3E F2 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000237F23F5B20, 16 bytes long.
 Data: <@ >&#242;7           > 40 00 3E F2 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000237F23F5350, 16 bytes long.
 Data: <  >&#242;7           > 18 00 3E F2 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000237F23F53A0, 16 bytes long.
 Data: <&#240;&#255;=&#242;7           > F0 FF 3D F2 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000237F23F59E0, 16 bytes long.
 Data: <&#200;&#255;=&#242;7           > C8 FF 3D F2 37 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000237F23F2370, 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 0x00000237F23F5670, 16 bytes long.
 Data: <&#160;&#255;=&#242;7           > A0 FF 3D F2 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000237F23DFFA0, 320 bytes long.
 Data: <pV?&#242;7   p#?&#242;7   > 70 56 3F F2 37 02 00 00 70 23 3F F2 37 02 00 00 
{274} normal block at 0x00000237F23F5C60, 16 bytes long.
 Data: <&#176;d?&#242;7           > B0 64 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000237F23F5990, 16 bytes long.
 Data: < d?&#242;7           > 88 64 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000237F23F1590, 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 0x00000237F23F5F30, 16 bytes long.
 Data: <`d?&#242;7           > 60 64 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000237F23F2310, 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 0x00000237F23F5D50, 16 bytes long.
 Data: <&#168;c?&#242;7           > A8 63 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000237F23F5440, 16 bytes long.
 Data: < c?&#242;7           > 80 63 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000237F23F5620, 16 bytes long.
 Data: <Xc?&#242;7           > 58 63 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000237F23F5BC0, 16 bytes long.
 Data: <0c?&#242;7           > 30 63 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000237F23F54E0, 16 bytes long.
 Data: < c?&#242;7           > 08 63 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000237F23F5FD0, 16 bytes long.
 Data: <&#224;b?&#242;7           > E0 62 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000237F23F61B0, 16 bytes long.
 Data: <&#224;O?&#242;7           > E0 4F 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000237F23F4FE0, 40 bytes long.
 Data: <&#176;a?&#242;7   &#192;` &#244;7   > B0 61 3F F2 37 02 00 00 C0 60 0E F4 37 02 00 00 
{260} normal block at 0x00000237F23F5DA0, 16 bytes long.
 Data: <&#192;b?&#242;7           > C0 62 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000237F23F5A30, 16 bytes long.
 Data: < b?&#242;7           > 98 62 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000237F23F19B0, 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 0x00000237F23F5AD0, 16 bytes long.
 Data: <pb?&#242;7           > 70 62 3F F2 37 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000237F23F6270, 992 bytes long.
 Data: <&#208;Z?&#242;7   &#176; ?&#242;7   > D0 5A 3F F2 37 02 00 00 B0 19 3F F2 37 02 00 00 
{92} normal block at 0x00000237F23F1CB0, 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 0x00000237F23EE2C0, 16 bytes long.
 Data: <p&#197;=&#242;7           > 70 C5 3D F2 37 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000237F23DC570, 40 bytes long.
 Data: <&#192;&#226;>&#242;7   &#176; ?&#242;7   > C0 E2 3E F2 37 02 00 00 B0 1C 3F F2 37 02 00 00 
{69} normal block at 0x00000237F23EE7C0, 16 bytes long.
 Data: < &#234;/|&#246;           > 80 EA 2F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000237F23EE040, 16 bytes long.
 Data: <@&#233;/|&#246;           > 40 E9 2F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000237F23EE220, 16 bytes long.
 Data: <&#248;W,|&#246;           > F8 57 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000237F23EE8B0, 16 bytes long.
 Data: <&#216;W,|&#246;           > D8 57 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000237F23EEB80, 16 bytes long.
 Data: <P ,|&#246;           > 50 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000237F23EDFA0, 16 bytes long.
 Data: <0 ,|&#246;           > 30 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000237F23EE950, 16 bytes long.
 Data: <&#224; ,|&#246;           > E0 02 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000237F23EE5E0, 16 bytes long.
 Data: <  ,|&#246;           > 10 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000237F23EDE60, 16 bytes long.
 Data: <p ,|&#246;           > 70 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000237F23EE720, 16 bytes long.
 Data: < &#192;*|&#246;           > 18 C0 2A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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