Task 38624868

Name cdk8_A10_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND9288_0
Workunit 31575208
Created 23 Apr 2026, 8:41:28 UTC
Sent 23 Apr 2026, 8:41:30 UTC
Report deadline 28 Apr 2026, 8:41:30 UTC
Received 23 Apr 2026, 14:53:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 6 hours 11 min 58 sec
CPU time 6 hours 12 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 961.37 MB
Peak swap size 10.12 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:59:59 (41324): wrapper (7.9.26016): starting
03:59:59 (41324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A17_0.pdb
QB_A10_A17_0.xml
QB_A10_A17.inpcrd
QB_A10_A17_input.yaml
QB_A10_A17.pdb
QB_A10_A17.prmtop
QB_A10_A17_sys.xml
run.bat
run.sh
04:00:01 (41324): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:00:01 (41324): 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
09:57:47 (41324): C:/Windows/system32/cmd.exe exited; CPU time 22331.171875
09:57:47 (41324): 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: 395090109 bytes.
Dumping objects ->
{3835219} normal block at 0x0000017216B976D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000017216B973C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000017216B97120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000017216B97E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000017216B97510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x00000172188E6F10, 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) : {3835131} normal block at 0x0000017216B8B2B0, 8 bytes long.
 Data: <  &#179; r   > 00 00 B3 16 72 01 00 00 
{3833973} normal block at 0x0000017216B8B080, 8 bytes long.
 Data: <&#160;&#224;&#183; r   > A0 E0 B7 16 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000017216B81990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000017216B82BB0, 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 0x0000017216B98510, 16 bytes long.
 Data: < )&#185; r           > 88 29 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000017216B98C40, 16 bytes long.
 Data: <`)&#185; r           > 60 29 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017216B91920, 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 0x0000017216B98740, 16 bytes long.
 Data: <8)&#185; r           > 38 29 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017216B98C90, 16 bytes long.
 Data: < )&#185; r           > 10 29 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017216B98BF0, 16 bytes long.
 Data: <&#232;(&#185; r           > E8 28 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017216B98BA0, 16 bytes long.
 Data: <&#192;(&#185; r           > C0 28 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017216B937D0, 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 0x0000017216B986F0, 16 bytes long.
 Data: <&#184; &#184; r           > B8 07 B8 16 72 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017216B90F00, 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 0x0000017216B98B50, 16 bytes long.
 Data: <  &#184; r           > 90 07 B8 16 72 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017216B98420, 16 bytes long.
 Data: <h &#184; r           > 68 07 B8 16 72 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017216B98A10, 16 bytes long.
 Data: <@ &#184; r           > 40 07 B8 16 72 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017216B983D0, 16 bytes long.
 Data: <  &#184; r           > 18 07 B8 16 72 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017216B98380, 16 bytes long.
 Data: <&#240; &#184; r           > F0 06 B8 16 72 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017216B98330, 16 bytes long.
 Data: <&#200; &#184; r           > C8 06 B8 16 72 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017216B913E0, 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 0x0000017216B988D0, 16 bytes long.
 Data: <&#160; &#184; r           > A0 06 B8 16 72 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017216B806A0, 320 bytes long.
 Data: <&#208; &#185; r   &#224; &#185; r   > D0 88 B9 16 72 01 00 00 E0 13 B9 16 72 01 00 00 
{282} normal block at 0x0000017216B986A0, 16 bytes long.
 Data: <&#160;(&#185; r           > A0 28 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017216B982E0, 16 bytes long.
 Data: <x(&#185; r           > 78 28 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017216B91260, 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 0x0000017216B98290, 16 bytes long.
 Data: <P(&#185; r           > 50 28 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017216B91560, 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 0x0000017216B98650, 16 bytes long.
 Data: < '&#185; r           > 98 27 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017216B98010, 16 bytes long.
 Data: <p'&#185; r           > 70 27 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017216B98B00, 16 bytes long.
 Data: <H'&#185; r           > 48 27 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017216B98880, 16 bytes long.
 Data: < '&#185; r           > 20 27 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017216B987E0, 16 bytes long.
 Data: <&#248;&&#185; r           > F8 26 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017216B98F60, 16 bytes long.
 Data: <&#208;&&#185; r           > D0 26 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017216B981F0, 16 bytes long.
 Data: <&#224;:&#185; r           > E0 3A B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017216B93AE0, 40 bytes long.
 Data: <&#240; &#185; r    o&#142; r   > F0 81 B9 16 72 01 00 00 10 6F 8E 18 72 01 00 00 
{268} normal block at 0x0000017216B98E70, 16 bytes long.
 Data: <&#176;&&#185; r           > B0 26 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017216B98600, 16 bytes long.
 Data: < &&#185; r           > 88 26 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017216B91D40, 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 0x0000017216B98D30, 16 bytes long.
 Data: <`&&#185; r           > 60 26 B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017216B92660, 992 bytes long.
 Data: <0 &#185; r   @ &#185; r   > 30 8D B9 16 72 01 00 00 40 1D B9 16 72 01 00 00 
{100} normal block at 0x0000017216B91500, 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 0x0000017216B8B030, 16 bytes long.
 Data: < :&#185; r           > 00 3A B9 16 72 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000017216B93A00, 40 bytes long.
 Data: <0&#176;&#184; r     &#185; r   > 30 B0 B8 16 72 01 00 00 00 15 B9 16 72 01 00 00 
{77} normal block at 0x0000017216B8AF90, 16 bytes long.
 Data: < &#234;}F&#247;           > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000017216B8B3A0, 16 bytes long.
 Data: <@&#233;}F&#247;           > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000017216B8B5D0, 16 bytes long.
 Data: <&#248;WzF&#247;           > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000017216B8B0D0, 16 bytes long.
 Data: <&#216;WzF&#247;           > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017216B8B1C0, 16 bytes long.
 Data: <P zF&#247;           > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017216B8AB80, 16 bytes long.
 Data: <0 zF&#247;           > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017216B8AC20, 16 bytes long.
 Data: <&#224; zF&#247;           > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017216B8AA90, 16 bytes long.
 Data: <  zF&#247;           > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017216B8B7B0, 16 bytes long.
 Data: <p zF&#247;           > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017216B8AF40, 16 bytes long.
 Data: < &#192;xF&#247;           > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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