Task 38641322

Name cdk8_A07_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND6581_0
Workunit 31588520
Created 2 May 2026, 12:46:48 UTC
Sent 2 May 2026, 12:46:54 UTC
Report deadline 7 May 2026, 12:46:54 UTC
Received 2 May 2026, 23:08:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 4 hours 2 min 28 sec
CPU time 4 hours 2 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 979.48 MB
Peak swap size 7.39 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:06:37 (8200): wrapper (7.9.26016): starting
21:06:37 (8200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
21:06:38 (8200): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:06:38 (8200): 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\1\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\1\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
01:08:01 (8200): C:/Windows/system32/cmd.exe exited; CPU time 14548.875000
01:08:01 (8200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 206813877 bytes.
Dumping objects ->
{3835231} normal block at 0x0000026011DC9320, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000026011DC8FA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000026011DC8830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000026011DC9550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000026011DC8F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x00000260139C9480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000026011DFE0F0, 141 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) : {3835142} normal block at 0x0000026011D9F8C0, 8 bytes long.
 Data: <  &#214; `   > 00 00 D6 11 60 02 00 00 
{3834545} normal block at 0x0000026011DFDF50, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000026011DA04F0, 8 bytes long.
 Data: < &#233;&#231; `   > 10 E9 E7 11 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026011D96390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026011D97B70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000026011DA6080, 16 bytes long.
 Data: <&#248;e&#218; `           > F8 65 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026011DA5C70, 16 bytes long.
 Data: <&#208;e&#218; `           > D0 65 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026011DA1260, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000026011DA5680, 16 bytes long.
 Data: <&#168;e&#218; `           > A8 65 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026011DA5630, 16 bytes long.
 Data: < e&#218; `           > 80 65 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026011DA5360, 16 bytes long.
 Data: <Xe&#218; `           > 58 65 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026011DA6260, 16 bytes long.
 Data: <0e&#218; `           > 30 65 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026011DA3880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000026011DA5B80, 16 bytes long.
 Data: <&#168;&#248;&#216; `           > A8 F8 D8 11 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026011DA07E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000026011DA5540, 16 bytes long.
 Data: < &#248;&#216; `           > 80 F8 D8 11 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026011DA5400, 16 bytes long.
 Data: <X&#248;&#216; `           > 58 F8 D8 11 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026011DA5D10, 16 bytes long.
 Data: <0&#248;&#216; `           > 30 F8 D8 11 60 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026011DA5DB0, 16 bytes long.
 Data: < &#248;&#216; `           > 08 F8 D8 11 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026011DA5D60, 16 bytes long.
 Data: <&#224;&#247;&#216; `           > E0 F7 D8 11 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026011DA5BD0, 16 bytes long.
 Data: <&#184;&#247;&#216; `           > B8 F7 D8 11 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026011DA1200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000026011DA5770, 16 bytes long.
 Data: < &#247;&#216; `           > 90 F7 D8 11 60 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026011D8F790, 320 bytes long.
 Data: <pW&#218; `     &#218; `   > 70 57 DA 11 60 02 00 00 00 12 DA 11 60 02 00 00 
{277} normal block at 0x0000026011DA5720, 16 bytes long.
 Data: < e&#218; `           > 10 65 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026011DA5AE0, 16 bytes long.
 Data: <&#232;d&#218; `           > E8 64 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026011DA0F60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000026011DA6210, 16 bytes long.
 Data: <&#192;d&#218; `           > C0 64 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026011DA16E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000026011DA5A90, 16 bytes long.
 Data: < d&#218; `           > 08 64 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026011DA61C0, 16 bytes long.
 Data: <&#224;c&#218; `           > E0 63 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026011DA5A40, 16 bytes long.
 Data: <&#184;c&#218; `           > B8 63 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026011DA56D0, 16 bytes long.
 Data: < c&#218; `           > 90 63 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026011DA5310, 16 bytes long.
 Data: <hc&#218; `           > 68 63 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026011DA5860, 16 bytes long.
 Data: <@c&#218; `           > 40 63 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026011DA5CC0, 16 bytes long.
 Data: < ;&#218; `           > 20 3B DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026011DA3B20, 40 bytes long.
 Data: <&#192;\&#218; `    &#148;&#156; `   > C0 5C DA 11 60 02 00 00 80 94 9C 13 60 02 00 00 
{263} normal block at 0x0000026011DA5B30, 16 bytes long.
 Data: < c&#218; `           > 20 63 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026011DA6170, 16 bytes long.
 Data: <&#248;b&#218; `           > F8 62 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026011DA11A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000026011DA54A0, 16 bytes long.
 Data: <&#208;b&#218; `           > D0 62 DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026011DA62D0, 992 bytes long.
 Data: <&#160;T&#218; `   &#160; &#218; `   > A0 54 DA 11 60 02 00 00 A0 11 DA 11 60 02 00 00 
{95} normal block at 0x0000026011DA1620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000026011D9FF00, 16 bytes long.
 Data: <P=&#218; `           > 50 3D DA 11 60 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026011DA3D50, 40 bytes long.
 Data: < &#255;&#217; `     &#218; `   > 00 FF D9 11 60 02 00 00 20 16 DA 11 60 02 00 00 
{72} normal block at 0x0000026011DA0360, 16 bytes long.
 Data: < &#234;&#244;M&#247;           > 80 EA F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026011D9FE10, 16 bytes long.
 Data: <@&#233;&#244;M&#247;           > 40 E9 F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026011DA04A0, 16 bytes long.
 Data: <&#248;W&#241;M&#247;           > F8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026011DA0310, 16 bytes long.
 Data: <&#216;W&#241;M&#247;           > D8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026011D9FCD0, 16 bytes long.
 Data: <P &#241;M&#247;           > 50 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026011DA01D0, 16 bytes long.
 Data: <0 &#241;M&#247;           > 30 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026011DA0450, 16 bytes long.
 Data: <&#224; &#241;M&#247;           > E0 02 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026011D9F960, 16 bytes long.
 Data: <  &#241;M&#247;           > 10 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026011DA0590, 16 bytes long.
 Data: <p &#241;M&#247;           > 70 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026011D9F9B0, 16 bytes long.
 Data: < &#192;&#239;M&#247;           > 18 C0 EF 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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