Task 38624082

Name p38_2_A27_A09_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND9888_0
Workunit 31574587
Created 22 Apr 2026, 10:28:14 UTC
Sent 22 Apr 2026, 10:28:19 UTC
Report deadline 27 Apr 2026, 10:28:19 UTC
Received 22 Apr 2026, 16:29:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 5 hours 58 min 10 sec
CPU time 5 hours 58 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.24 MB
Peak swap size 13.20 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:32:14 (21740): wrapper (7.9.26016): starting
03:32:14 (21740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
03:32:15 (21740): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:32:15 (21740): 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
09:28:43 (21740): C:/Windows/system32/cmd.exe exited; CPU time 21490.890625
09:28:43 (21740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 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: 279492593 bytes.
Dumping objects ->
{3835320} normal block at 0x000001F4FF445340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000001F4FF445110, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001F4FF4445B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000001F4FE9F5170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001F4FE9F5100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001F4FF3E8F30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001F4FEA1A770, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835231} normal block at 0x000001F4FE9EDE10, 8 bytes long.
 Data: <  &#252;&#254;&#244;   > 00 00 FC FE F4 01 00 00 
{3834583} normal block at 0x000001F4FEA1A850, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001F4FE9EDD20, 8 bytes long.
 Data: < &#235;/&#255;&#244;   > 80 EB 2F FF F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F4FE9E0CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F4FE9E2070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001F4FE9F5A70, 16 bytes long.
 Data: <(k&#159;&#254;&#244;           > 28 6B 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F4FE9F5ED0, 16 bytes long.
 Data: < k&#159;&#254;&#244;           > 00 6B 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F4FE9F12B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001F4FE9F65B0, 16 bytes long.
 Data: <&#216;j&#159;&#254;&#244;           > D8 6A 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F4FE9F5F20, 16 bytes long.
 Data: <&#176;j&#159;&#254;&#244;           > B0 6A 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4FE9F6740, 16 bytes long.
 Data: < j&#159;&#254;&#244;           > 88 6A 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F4FE9F62E0, 16 bytes long.
 Data: <`j&#159;&#254;&#244;           > 60 6A 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F4FE9F51E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001F4FE9F6380, 16 bytes long.
 Data: <&#248;&#242; &#254;&#244;           > F8 F2 9D FE F4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F4FE9F0D70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001F4FE9F5A20, 16 bytes long.
 Data: <&#208;&#242; &#254;&#244;           > D0 F2 9D FE F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F4FE9F5FC0, 16 bytes long.
 Data: <&#168;&#242; &#254;&#244;           > A8 F2 9D FE F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4FE9F6290, 16 bytes long.
 Data: < &#242; &#254;&#244;           > 80 F2 9D FE F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4FE9F61F0, 16 bytes long.
 Data: <X&#242; &#254;&#244;           > 58 F2 9D FE F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4FE9F61A0, 16 bytes long.
 Data: <0&#242; &#254;&#244;           > 30 F2 9D FE F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F4FE9F66A0, 16 bytes long.
 Data: < &#242; &#254;&#244;           > 08 F2 9D FE F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F4FE9F1550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001F4FE9F6510, 16 bytes long.
 Data: <&#224;&#241; &#254;&#244;           > E0 F1 9D FE F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F4FE9DF1E0, 320 bytes long.
 Data: < e&#159;&#254;&#244;   P &#159;&#254;&#244;   > 10 65 9F FE F4 01 00 00 50 15 9F FE F4 01 00 00 
{275} normal block at 0x000001F4FE9F6010, 16 bytes long.
 Data: <@j&#159;&#254;&#244;           > 40 6A 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F4FE9F5840, 16 bytes long.
 Data: < j&#159;&#254;&#244;           > 18 6A 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4FE9F0DD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001F4FE9F59D0, 16 bytes long.
 Data: <&#240;i&#159;&#254;&#244;           > F0 69 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F4FE9F0F50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001F4FE9F6330, 16 bytes long.
 Data: <8i&#159;&#254;&#244;           > 38 69 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F4FE9F6790, 16 bytes long.
 Data: < i&#159;&#254;&#244;           > 10 69 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4FE9F5930, 16 bytes long.
 Data: <&#232;h&#159;&#254;&#244;           > E8 68 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F4FE9F6240, 16 bytes long.
 Data: <&#192;h&#159;&#254;&#244;           > C0 68 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F4FE9F5E80, 16 bytes long.
 Data: < h&#159;&#254;&#244;           > 98 68 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F4FE9F6420, 16 bytes long.
 Data: <ph&#159;&#254;&#244;           > 70 68 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F4FE9F5CA0, 16 bytes long.
 Data: < P&#159;&#254;&#244;           > 20 50 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F4FE9F5020, 40 bytes long.
 Data: <&#160;\&#159;&#254;&#244;   0 >&#255;&#244;   > A0 5C 9F FE F4 01 00 00 30 8F 3E FF F4 01 00 00 
{261} normal block at 0x000001F4FE9F64C0, 16 bytes long.
 Data: <Ph&#159;&#254;&#244;           > 50 68 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F4FE9F5DE0, 16 bytes long.
 Data: <(h&#159;&#254;&#244;           > 28 68 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4FE9F1B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001F4FE9F6470, 16 bytes long.
 Data: < h&#159;&#254;&#244;           > 00 68 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F4FE9F6800, 992 bytes long.
 Data: <pd&#159;&#254;&#244;   P &#159;&#254;&#244;   > 70 64 9F FE F4 01 00 00 50 1B 9F FE F4 01 00 00 
{93} normal block at 0x000001F4FE9F1730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001F4FE9EDBE0, 16 bytes long.
 Data: < M&#159;&#254;&#244;           > 80 4D 9F FE F4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F4FE9F4D80, 40 bytes long.
 Data: <&#224;&#219;&#158;&#254;&#244;   0 &#159;&#254;&#244;   > E0 DB 9E FE F4 01 00 00 30 17 9F FE F4 01 00 00 
{70} normal block at 0x000001F4FE9EDB40, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F4FE9ED230, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F4FE9ED140, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F4FE9ED1E0, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F4FE9ED6E0, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F4FE9ED9B0, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4FE9ED8C0, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4FE9ED870, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F4FE9EDD70, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F4FE9ED960, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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