Task 38619786

Name hif2a_2_A28_A08_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND3902_0
Workunit 31571098
Created 19 Apr 2026, 1:46:32 UTC
Sent 19 Apr 2026, 1:46:43 UTC
Report deadline 24 Apr 2026, 1:46:43 UTC
Received 19 Apr 2026, 6:36:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 2 hours 24 min 11 sec
CPU time 2 hours 21 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 450.75 MB
Peak swap size 6.51 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:12:19 (5848): wrapper (7.9.26016): starting
23:12:19 (5848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
23:12:20 (5848): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:12:20 (5848): 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
01:35:51 (5848): C:/Windows/system32/cmd.exe exited; CPU time 8518.718750
01:35:51 (5848): 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: 166347379 bytes.
Dumping objects ->
{3835570} normal block at 0x000001475F671330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001475F671640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001475F671100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000001475F671170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000001475F671090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000001475F76C000, 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) : {3835482} normal block at 0x000001475DA7C500, 8 bytes long.
 Data: <  S_G   > 00 00 53 5F 47 01 00 00 
{3833973} normal block at 0x000001475DA7C460, 8 bytes long.
 Data: <@d _G   > 40 64 7F 5F 47 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001475DA72890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001475DA73770, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001475DA88C40, 16 bytes long.
 Data: <H &#168;]G           > 48 9D A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001475DA88FB0, 16 bytes long.
 Data: <  &#168;]G           > 20 9D A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001475DA82020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001475DA88F60, 16 bytes long.
 Data: <&#248;&#156;&#168;]G           > F8 9C A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001475DA88F10, 16 bytes long.
 Data: <&#208;&#156;&#168;]G           > D0 9C A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001475DA88E20, 16 bytes long.
 Data: <&#168;&#156;&#168;]G           > A8 9C A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001475DA88EC0, 16 bytes long.
 Data: < &#156;&#168;]G           > 80 9C A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001475DA83E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001475DA89460, 16 bytes long.
 Data: <H &#167;]G           > 48 0D A7 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001475DA825C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001475DA898C0, 16 bytes long.
 Data: <  &#167;]G           > 20 0D A7 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001475DA89370, 16 bytes long.
 Data: <&#248; &#167;]G           > F8 0C A7 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001475DA88C90, 16 bytes long.
 Data: <&#208; &#167;]G           > D0 0C A7 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001475DA88A60, 16 bytes long.
 Data: <&#168; &#167;]G           > A8 0C A7 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001475DA89730, 16 bytes long.
 Data: <  &#167;]G           > 80 0C A7 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001475DA89410, 16 bytes long.
 Data: <X &#167;]G           > 58 0C A7 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001475DA81C00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001475DA89230, 16 bytes long.
 Data: <0 &#167;]G           > 30 0C A7 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001475DA70C30, 320 bytes long.
 Data: <0&#146;&#168;]G     &#168;]G   > 30 92 A8 5D 47 01 00 00 00 1C A8 5D 47 01 00 00 
{282} normal block at 0x000001475DA89320, 16 bytes long.
 Data: <`&#156;&#168;]G           > 60 9C A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001475DA897D0, 16 bytes long.
 Data: <8&#156;&#168;]G           > 38 9C A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001475DA81DE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001475DA89140, 16 bytes long.
 Data: < &#156;&#168;]G           > 10 9C A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001475DA81D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001475DA88DD0, 16 bytes long.
 Data: <X&#155;&#168;]G           > 58 9B A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001475DA896E0, 16 bytes long.
 Data: <0&#155;&#168;]G           > 30 9B A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001475DA890F0, 16 bytes long.
 Data: < &#155;&#168;]G           > 08 9B A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001475DA895F0, 16 bytes long.
 Data: <&#224;&#154;&#168;]G           > E0 9A A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001475DA88E70, 16 bytes long.
 Data: <&#184;&#154;&#168;]G           > B8 9A A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001475DA89500, 16 bytes long.
 Data: < &#154;&#168;]G           > 90 9A A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001475DA895A0, 16 bytes long.
 Data: <&#160;@&#168;]G           > A0 40 A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001475DA840A0, 40 bytes long.
 Data: <&#160;&#149;&#168;]G    &#192;v_G   > A0 95 A8 5D 47 01 00 00 00 C0 76 5F 47 01 00 00 
{268} normal block at 0x000001475DA89690, 16 bytes long.
 Data: <p&#154;&#168;]G           > 70 9A A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001475DA88D80, 16 bytes long.
 Data: <H&#154;&#168;]G           > 48 9A A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001475DA81BA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001475DA88B50, 16 bytes long.
 Data: < &#154;&#168;]G           > 20 9A A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001475DA89A20, 992 bytes long.
 Data: <P&#139;&#168;]G   &#160; &#168;]G   > 50 8B A8 5D 47 01 00 00 A0 1B A8 5D 47 01 00 00 
{100} normal block at 0x000001475DA82A40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001475DA7C3C0, 16 bytes long.
 Data: <0@&#168;]G           > 30 40 A8 5D 47 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001475DA84030, 40 bytes long.
 Data: <&#192;&#195;&#167;]G   @*&#168;]G   > C0 C3 A7 5D 47 01 00 00 40 2A A8 5D 47 01 00 00 
{77} normal block at 0x000001475DA7C730, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001475DA7C370, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001475DA7D0E0, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001475DA7D1D0, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001475DA7C280, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001475DA7C4B0, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001475DA7C6E0, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001475DA7CC80, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001475DA7C640, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001475DA7D180, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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