Task 38625110

Name cdk8_A19_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND4093_3
Workunit 31575270
Created 23 Apr 2026, 9:09:17 UTC
Sent 23 Apr 2026, 9:09:22 UTC
Report deadline 28 Apr 2026, 9:09:22 UTC
Received 23 Apr 2026, 18:05:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 8 hours 37 min 51 sec
CPU time 8 hours 15 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 948.83 MB
Peak swap size 7.22 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:26:54 (23320): wrapper (7.9.26016): starting
10:26:54 (23320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A09_0.pdb
QB_A19_A09_0.xml
QB_A19_A09.inpcrd
QB_A19_A09_input.yaml
QB_A19_A09.pdb
QB_A19_A09.prmtop
QB_A19_A09_sys.xml
run.bat
run.sh
10:26:56 (23320): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:26:56 (23320): 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
19:03:34 (23320): C:/Windows/system32/cmd.exe exited; CPU time 29753.125000
19:03:34 (23320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 437605277 bytes.
Dumping objects ->
{3835306} normal block at 0x000001F0CECE7A20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001F0CCEF4A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001F0CCEF4940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001F0CCEF49B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001F0CCEF4860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001F0CECF3600, 64 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 0x000001F0CED0E210, 102 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) : {3835217} normal block at 0x000001F0CCEECF20, 8 bytes long.
 Data: <  B&#205;&#240;   > 00 00 42 CD F0 01 00 00 
{3834571} normal block at 0x000001F0CED0E0B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001F0CCEEDC90, 8 bytes long.
 Data: <&#208;&#213;&#237;&#204;&#240;   > D0 D5 ED CC F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F0CCEE09C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F0CCEE1900, 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 0x000001F0CCEF6120, 16 bytes long.
 Data: <&#184;d&#239;&#204;&#240;           > B8 64 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F0CCEF54F0, 16 bytes long.
 Data: < d&#239;&#204;&#240;           > 90 64 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F0CCEF0B60, 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 0x000001F0CCEF5C70, 16 bytes long.
 Data: <hd&#239;&#204;&#240;           > 68 64 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F0CCEF5D10, 16 bytes long.
 Data: <@d&#239;&#204;&#240;           > 40 64 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F0CCEF5590, 16 bytes long.
 Data: < d&#239;&#204;&#240;           > 18 64 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F0CCEF60D0, 16 bytes long.
 Data: <&#240;c&#239;&#204;&#240;           > F0 63 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F0CCEF4710, 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 0x000001F0CCEF5E50, 16 bytes long.
 Data: <(&#241;&#237;&#204;&#240;           > 28 F1 ED CC F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F0CCEF1340, 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 0x000001F0CCEF5D60, 16 bytes long.
 Data: < &#241;&#237;&#204;&#240;           > 00 F1 ED CC F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F0CCEF5720, 16 bytes long.
 Data: <&#216;&#240;&#237;&#204;&#240;           > D8 F0 ED CC F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F0CCEF59A0, 16 bytes long.
 Data: <&#176;&#240;&#237;&#204;&#240;           > B0 F0 ED CC F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F0CCEF51D0, 16 bytes long.
 Data: < &#240;&#237;&#204;&#240;           > 88 F0 ED CC F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F0CCEF5400, 16 bytes long.
 Data: <`&#240;&#237;&#204;&#240;           > 60 F0 ED CC F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F0CCEF5B80, 16 bytes long.
 Data: <8&#240;&#237;&#204;&#240;           > 38 F0 ED CC F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F0CCEF11C0, 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 0x000001F0CCEF6030, 16 bytes long.
 Data: < &#240;&#237;&#204;&#240;           > 10 F0 ED CC F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F0CCEDF010, 320 bytes long.
 Data: <0`&#239;&#204;&#240;   &#192; &#239;&#204;&#240;   > 30 60 EF CC F0 01 00 00 C0 11 EF CC F0 01 00 00 
{274} normal block at 0x000001F0CCEF53B0, 16 bytes long.
 Data: <&#208;c&#239;&#204;&#240;           > D0 63 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F0CCEF5360, 16 bytes long.
 Data: <&#168;c&#239;&#204;&#240;           > A8 63 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F0CCEF0D40, 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 0x000001F0CCEF6080, 16 bytes long.
 Data: < c&#239;&#204;&#240;           > 80 63 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F0CCEF12E0, 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 0x000001F0CCEF55E0, 16 bytes long.
 Data: <&#200;b&#239;&#204;&#240;           > C8 62 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F0CCEF5CC0, 16 bytes long.
 Data: <&#160;b&#239;&#204;&#240;           > A0 62 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F0CCEF5540, 16 bytes long.
 Data: <xb&#239;&#204;&#240;           > 78 62 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F0CCEF5AE0, 16 bytes long.
 Data: <Pb&#239;&#204;&#240;           > 50 62 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F0CCEF5B30, 16 bytes long.
 Data: <(b&#239;&#204;&#240;           > 28 62 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F0CCEF52C0, 16 bytes long.
 Data: < b&#239;&#204;&#240;           > 00 62 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F0CCEF5F90, 16 bytes long.
 Data: <&#192;E&#239;&#204;&#240;           > C0 45 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F0CCEF45C0, 40 bytes long.
 Data: < _&#239;&#204;&#240;    6&#207;&#206;&#240;   > 90 5F EF CC F0 01 00 00 00 36 CF CE F0 01 00 00 
{260} normal block at 0x000001F0CCEF5310, 16 bytes long.
 Data: <&#224;a&#239;&#204;&#240;           > E0 61 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F0CCEF5A90, 16 bytes long.
 Data: <&#184;a&#239;&#204;&#240;           > B8 61 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F0CCEF0C20, 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 0x000001F0CCEF5FE0, 16 bytes long.
 Data: < a&#239;&#204;&#240;           > 90 61 EF CC F0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F0CCEF6190, 992 bytes long.
 Data: <&#224;_&#239;&#204;&#240;     &#239;&#204;&#240;   > E0 5F EF CC F0 01 00 00 20 0C EF CC F0 01 00 00 
{92} normal block at 0x000001F0CCEF1460, 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 0x000001F0CCEED2E0, 16 bytes long.
 Data: < &#237;&#237;&#204;&#240;           > 10 ED ED CC F0 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F0CCEDED10, 40 bytes long.
 Data: <&#224;&#210;&#238;&#204;&#240;   ` &#239;&#204;&#240;   > E0 D2 EE CC F0 01 00 00 60 14 EF CC F0 01 00 00 
{69} normal block at 0x000001F0CCEED970, 16 bytes long.
 Data: < &#234;&#241;H&#247;           > 80 EA F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F0CCEED9C0, 16 bytes long.
 Data: <@&#233;&#241;H&#247;           > 40 E9 F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F0CCEED240, 16 bytes long.
 Data: <&#248;W&#238;H&#247;           > F8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F0CCEEDCE0, 16 bytes long.
 Data: <&#216;W&#238;H&#247;           > D8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F0CCEED100, 16 bytes long.
 Data: <P &#238;H&#247;           > 50 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F0CCEEDB50, 16 bytes long.
 Data: <0 &#238;H&#247;           > 30 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F0CCEEDC40, 16 bytes long.
 Data: <&#224; &#238;H&#247;           > E0 02 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F0CCEEDA60, 16 bytes long.
 Data: <  &#238;H&#247;           > 10 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F0CCEED470, 16 bytes long.
 Data: <p &#238;H&#247;           > 70 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F0CCEED420, 16 bytes long.
 Data: < &#192;&#236;H&#247;           > 18 C0 EC 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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