Task 38625139

Name cdk8_A31_A25_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND1514_2
Workunit 31575390
Created 23 Apr 2026, 9:34:08 UTC
Sent 23 Apr 2026, 9:34:18 UTC
Report deadline 28 Apr 2026, 9:34:18 UTC
Received 23 Apr 2026, 17:06:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 6 hours 36 min 3 sec
CPU time 6 hours 36 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 941.74 MB
Peak swap size 7.33 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:42:56 (47772): wrapper (7.9.26016): starting
12:42:56 (47772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A25_0.pdb
QB_A31_A25_0.xml
QB_A31_A25.inpcrd
QB_A31_A25_input.yaml
QB_A31_A25.pdb
QB_A31_A25.prmtop
QB_A31_A25_sys.xml
run.bat
run.sh
12:42:58 (47772): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:42:58 (47772): 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\5\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\5\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
19:05:25 (47772): C:/Windows/system32/cmd.exe exited; CPU time 23763.453125
19:05:25 (47772): 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: 422822913 bytes.
Dumping objects ->
{3835260} normal block at 0x000001EA77E76980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001EA77E77010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001EA77E76D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001EA77E76F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001EA77E76EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001EA79924A90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001EA77EAB1D0, 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) : {3835171} normal block at 0x000001EA77E47B60, 8 bytes long.
 Data: <  &#219;w&#234;   > 00 00 DB 77 EA 01 00 00 
{3834557} normal block at 0x000001EA77EAB510, 141 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 0x000001EA77E47930, 8 bytes long.
 Data: <p&#151;&#227;w&#234;   > 70 97 E3 77 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EA77E522D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EA77E3BD30, 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 0x000001EA77E53310, 16 bytes long.
 Data: <&#200;C&#229;w&#234;           > C8 43 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EA77E53900, 16 bytes long.
 Data: <&#160;C&#229;w&#234;           > A0 43 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA77E48160, 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 0x000001EA77E53860, 16 bytes long.
 Data: <xC&#229;w&#234;           > 78 43 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA77E53C20, 16 bytes long.
 Data: <PC&#229;w&#234;           > 50 43 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA77E532C0, 16 bytes long.
 Data: <(C&#229;w&#234;           > 28 43 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA77E53810, 16 bytes long.
 Data: < C&#229;w&#234;           > 00 43 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA77E4D300, 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 0x000001EA77E537C0, 16 bytes long.
 Data: <Ha&#227;w&#234;           > 48 61 E3 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA77E48100, 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 0x000001EA77E53220, 16 bytes long.
 Data: < a&#227;w&#234;           > 20 61 E3 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EA77E534A0, 16 bytes long.
 Data: <&#248;`&#227;w&#234;           > F8 60 E3 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA77E535E0, 16 bytes long.
 Data: <&#208;`&#227;w&#234;           > D0 60 E3 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA77E53180, 16 bytes long.
 Data: <&#168;`&#227;w&#234;           > A8 60 E3 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EA77E53F90, 16 bytes long.
 Data: < `&#227;w&#234;           > 80 60 E3 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA77E53540, 16 bytes long.
 Data: <X`&#227;w&#234;           > 58 60 E3 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA77E48AC0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001EA77E53BD0, 16 bytes long.
 Data: <0`&#227;w&#234;           > 30 60 E3 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA77E36030, 320 bytes long.
 Data: <&#208;;&#229;w&#234;   &#192;&#138;&#228;w&#234;   > D0 3B E5 77 EA 01 00 00 C0 8A E4 77 EA 01 00 00 
{274} normal block at 0x000001EA77E53F40, 16 bytes long.
 Data: <&#224;B&#229;w&#234;           > E0 42 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EA77E53630, 16 bytes long.
 Data: <&#184;B&#229;w&#234;           > B8 42 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA77E489A0, 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 0x000001EA77E54030, 16 bytes long.
 Data: < B&#229;w&#234;           > 90 42 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA77E48EE0, 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 0x000001EA77E53680, 16 bytes long.
 Data: <&#216;A&#229;w&#234;           > D8 41 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EA77E539F0, 16 bytes long.
 Data: <&#176;A&#229;w&#234;           > B0 41 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA77E533B0, 16 bytes long.
 Data: < A&#229;w&#234;           > 88 41 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA77E53B30, 16 bytes long.
 Data: <`A&#229;w&#234;           > 60 41 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA77E53EF0, 16 bytes long.
 Data: <8A&#229;w&#234;           > 38 41 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA77E53EA0, 16 bytes long.
 Data: < A&#229;w&#234;           > 10 41 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EA77E538B0, 16 bytes long.
 Data: <&#160;&#206;&#228;w&#234;           > A0 CE E4 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA77E4CEA0, 40 bytes long.
 Data: <&#176;8&#229;w&#234;    J&#146;y&#234;   > B0 38 E5 77 EA 01 00 00 90 4A 92 79 EA 01 00 00 
{260} normal block at 0x000001EA77E531D0, 16 bytes long.
 Data: <&#240;@&#229;w&#234;           > F0 40 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EA77E53E50, 16 bytes long.
 Data: <&#200;@&#229;w&#234;           > C8 40 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EA77E482E0, 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 0x000001EA77E53A90, 16 bytes long.
 Data: <&#160;@&#229;w&#234;           > A0 40 E5 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EA77E540A0, 992 bytes long.
 Data: < :&#229;w&#234;   &#224;&#130;&#228;w&#234;   > 90 3A E5 77 EA 01 00 00 E0 82 E4 77 EA 01 00 00 
{92} normal block at 0x000001EA77E48DC0, 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 0x000001EA77E47F20, 16 bytes long.
 Data: <P&#205;&#228;w&#234;           > 50 CD E4 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EA77E4CD50, 40 bytes long.
 Data: <  &#228;w&#234;   &#192; &#228;w&#234;   > 20 7F E4 77 EA 01 00 00 C0 8D E4 77 EA 01 00 00 
{69} normal block at 0x000001EA77E47B10, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EA77E47390, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EA77E47D90, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EA77E47ED0, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA77E470C0, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA77E47340, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA77E475C0, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EA77E472F0, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EA77E47200, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EA77E47700, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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