Task 38634716

Name cdk8_A31_A28_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND0347_1
Workunit 31583162
Created 28 Apr 2026, 9:52:35 UTC
Sent 28 Apr 2026, 9:52:40 UTC
Report deadline 3 May 2026, 9:52:40 UTC
Received 30 Apr 2026, 8:41:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 9 hours 36 min 12 sec
CPU time 9 hours 36 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 959.46 MB
Peak swap size 11.83 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:59:58 (22336): wrapper (7.9.26016): starting
21:00:15 (22336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A28_0.pdb
QB_A31_A28_0.xml
QB_A31_A28.inpcrd
QB_A31_A28_input.yaml
QB_A31_A28.pdb
QB_A31_A28.prmtop
QB_A31_A28_sys.xml
run.bat
run.sh
21:00:30 (22336): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:00:35 (22336): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
10:38:22 (22336): C:/Windows/system32/cmd.exe exited; CPU time 34572.375000
10:38:22 (22336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 975217175 bytes.
Dumping objects ->
{3835218} normal block at 0x000001A542D61090, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x000001A542EA4F50, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x000001A542EA4BF0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x000001A542EA4B30, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x000001A542EA4D70, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x000001A542D612C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x000001A542EB25B0, 140 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) : {3835128} normal block at 0x000001A5411970D0, 8 bytes long.
 Data: <   A&#165;   > 00 00 0E 41 A5 01 00 00 
{3834530} normal block at 0x000001A542EB28F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001A541196D60, 8 bytes long.
 Data: < &#167; A&#165;   > 80 A7 18 41 A5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001A5411A2540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A541197C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001A5411A4430, 16 bytes long.
 Data: <hL A&#165;           > 68 4C 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A5411A41B0, 16 bytes long.
 Data: <@L A&#165;           > 40 4C 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A54119D910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001A5411A3C10, 16 bytes long.
 Data: < L A&#165;           > 18 4C 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A5411A38A0, 16 bytes long.
 Data: <&#240;K A&#165;           > F0 4B 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A5411A4160, 16 bytes long.
 Data: <&#200;K A&#165;           > C8 4B 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A5411A43E0, 16 bytes long.
 Data: <&#160;K A&#165;           > A0 4B 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A54119BA00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001A5411A3B20, 16 bytes long.
 Data: <(&#177; A&#165;           > 28 B1 18 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A54119D5B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001A5411A4390, 16 bytes long.
 Data: < &#177; A&#165;           > 00 B1 18 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A5411A3AD0, 16 bytes long.
 Data: <&#216;&#176; A&#165;           > D8 B0 18 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A5411A4480, 16 bytes long.
 Data: <&#176;&#176; A&#165;           > B0 B0 18 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A5411A3940, 16 bytes long.
 Data: < &#176; A&#165;           > 88 B0 18 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A5411A4340, 16 bytes long.
 Data: <`&#176; A&#165;           > 60 B0 18 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A5411A4110, 16 bytes long.
 Data: <8&#176; A&#165;           > 38 B0 18 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A54119D250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001A5411A4070, 16 bytes long.
 Data: < &#176; A&#165;           > 10 B0 18 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A54118B010, 320 bytes long.
 Data: <p@ A&#165;   P&#210; A&#165;   > 70 40 1A 41 A5 01 00 00 50 D2 19 41 A5 01 00 00 
{270} normal block at 0x000001A5411A42F0, 16 bytes long.
 Data: < K A&#165;           > 80 4B 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A5411A36C0, 16 bytes long.
 Data: <XK A&#165;           > 58 4B 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A54119CCB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001A5411A3A30, 16 bytes long.
 Data: <0K A&#165;           > 30 4B 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A54119D850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001A5411A4020, 16 bytes long.
 Data: <xJ A&#165;           > 78 4A 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A5411A35D0, 16 bytes long.
 Data: <PJ A&#165;           > 50 4A 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A5411A3FD0, 16 bytes long.
 Data: <(J A&#165;           > 28 4A 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A5411A44D0, 16 bytes long.
 Data: < J A&#165;           > 00 4A 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A5411A3F80, 16 bytes long.
 Data: <&#216;I A&#165;           > D8 49 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A5411A3990, 16 bytes long.
 Data: <&#176;I A&#165;           > B0 49 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A5411A42A0, 16 bytes long.
 Data: <P&#187; A&#165;           > 50 BB 19 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A54119BB50, 40 bytes long.
 Data: <&#160;B A&#165;   &#192; &#214;B&#165;   > A0 42 1A 41 A5 01 00 00 C0 12 D6 42 A5 01 00 00 
{256} normal block at 0x000001A5411A4250, 16 bytes long.
 Data: < I A&#165;           > 90 49 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A5411A3F30, 16 bytes long.
 Data: <hI A&#165;           > 68 49 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A54119D7F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001A5411A40C0, 16 bytes long.
 Data: <@I A&#165;           > 40 49 1A 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A5411A4940, 992 bytes long.
 Data: <&#192;@ A&#165;   &#240;&#215; A&#165;   > C0 40 1A 41 A5 01 00 00 F0 D7 19 41 A5 01 00 00 
{88} normal block at 0x000001A54119CD10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001A5411973F0, 16 bytes long.
 Data: <`&#183; A&#165;           > 60 B7 19 41 A5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001A54119B760, 40 bytes long.
 Data: <&#240;s A&#165;    &#205; A&#165;   > F0 73 19 41 A5 01 00 00 10 CD 19 41 A5 01 00 00 
{65} normal block at 0x000001A541196E50, 16 bytes long.
 Data: < &#234;&#205;&#190;&#246;           > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A541197620, 16 bytes long.
 Data: <@&#233;&#205;&#190;&#246;           > 40 E9 CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A541196AE0, 16 bytes long.
 Data: <&#248;W&#202;&#190;&#246;           > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A5411975D0, 16 bytes long.
 Data: <&#216;W&#202;&#190;&#246;           > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A541196A90, 16 bytes long.
 Data: <P &#202;&#190;&#246;           > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A541196B30, 16 bytes long.
 Data: <0 &#202;&#190;&#246;           > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A5411973A0, 16 bytes long.
 Data: <&#224; &#202;&#190;&#246;           > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A541196DB0, 16 bytes long.
 Data: <  &#202;&#190;&#246;           > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A5411969A0, 16 bytes long.
 Data: <p &#202;&#190;&#246;           > 70 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A541196900, 16 bytes long.
 Data: < &#192;&#200;&#190;&#246;           > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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