Task 38637759

Name cdk8_A14_A15_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND9792_0
Workunit 31585699
Created 29 Apr 2026, 20:21:41 UTC
Sent 29 Apr 2026, 20:21:49 UTC
Report deadline 4 May 2026, 20:21:49 UTC
Received 30 Apr 2026, 20:26:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 6 hours 53 min 26 sec
CPU time 6 hours 53 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 887.69 MB
Peak swap size 13.42 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:18:36 (5700): wrapper (7.9.26016): starting
14:18:36 (5700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A15_0.pdb
QB_A14_A15_0.xml
QB_A14_A15.inpcrd
QB_A14_A15_input.yaml
QB_A14_A15.pdb
QB_A14_A15.prmtop
QB_A14_A15_sys.xml
run.bat
run.sh
14:18:38 (5700): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:18:38 (5700): 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\004\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:\Boinc\004\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
22:24:05 (5700): C:/Windows/system32/cmd.exe exited; CPU time 24806.937500
22:24:05 (5700): 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: 931661439 bytes.
Dumping objects ->
{3835645} normal block at 0x0000016D35874840, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835634} normal block at 0x0000016D37601170, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835623} normal block at 0x0000016D376007B0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835612} normal block at 0x0000016D376016B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835601} normal block at 0x0000016D37601590, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835570} normal block at 0x0000016D35874680, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835559} normal block at 0x0000016D358D97F0, 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) : {3835556} normal block at 0x0000016D3586D600, 8 bytes long.
 Data: <   5m   > 00 00 7F 35 6D 01 00 00 
{3834731} normal block at 0x0000016D358D94B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000016D3586D420, 8 bytes long.
 Data: <p&#215;&#133;5m   > 70 D7 85 35 6D 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000016D35861E50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000016D3585E380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000016D35875CE0, 16 bytes long.
 Data: <Hc&#135;5m           > 48 63 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016D358756A0, 16 bytes long.
 Data: < c&#135;5m           > 20 63 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016D35871010, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000016D35875830, 16 bytes long.
 Data: <&#248;b&#135;5m           > F8 62 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016D35875650, 16 bytes long.
 Data: <&#208;b&#135;5m           > D0 62 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016D35875790, 16 bytes long.
 Data: <&#168;b&#135;5m           > A8 62 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016D35875BF0, 16 bytes long.
 Data: < b&#135;5m           > 80 62 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016D35874A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000016D35875600, 16 bytes long.
 Data: <( &#134;5m           > 28 01 86 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016D35871130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000016D358750B0, 16 bytes long.
 Data: <  &#134;5m           > 00 01 86 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016D358756F0, 16 bytes long.
 Data: <&#216; &#134;5m           > D8 00 86 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016D358755B0, 16 bytes long.
 Data: <&#176; &#134;5m           > B0 00 86 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016D35875BA0, 16 bytes long.
 Data: <  &#134;5m           > 88 00 86 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016D35875560, 16 bytes long.
 Data: <` &#134;5m           > 60 00 86 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016D35875F10, 16 bytes long.
 Data: <8 &#134;5m           > 38 00 86 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016D358709B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000016D35875B50, 16 bytes long.
 Data: <  &#134;5m           > 10 00 86 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016D35860010, 320 bytes long.
 Data: <P[&#135;5m   &#176;	&#135;5m   > 50 5B 87 35 6D 01 00 00 B0 09 87 35 6D 01 00 00 
{279} normal block at 0x0000016D358754C0, 16 bytes long.
 Data: <`b&#135;5m           > 60 62 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016D35875420, 16 bytes long.
 Data: <8b&#135;5m           > 38 62 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016D35870890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000016D35875470, 16 bytes long.
 Data: < b&#135;5m           > 10 62 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016D358711F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000016D358753D0, 16 bytes long.
 Data: <Xa&#135;5m           > 58 61 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016D35875740, 16 bytes long.
 Data: <0a&#135;5m           > 30 61 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016D35875330, 16 bytes long.
 Data: < a&#135;5m           > 08 61 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016D35875380, 16 bytes long.
 Data: <&#224;`&#135;5m           > E0 60 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016D35875100, 16 bytes long.
 Data: <&#184;`&#135;5m           > B8 60 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016D358752E0, 16 bytes long.
 Data: < `&#135;5m           > 90 60 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016D35875290, 16 bytes long.
 Data: <&#240;F&#135;5m           > F0 46 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016D358746F0, 40 bytes long.
 Data: < R&#135;5m    F&#135;5m   > 90 52 87 35 6D 01 00 00 80 46 87 35 6D 01 00 00 
{265} normal block at 0x0000016D35875510, 16 bytes long.
 Data: <p`&#135;5m           > 70 60 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016D35875240, 16 bytes long.
 Data: <H`&#135;5m           > 48 60 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016D35870590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000016D35875C90, 16 bytes long.
 Data: < `&#135;5m           > 20 60 87 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016D35876020, 992 bytes long.
 Data: < \&#135;5m     &#135;5m   > 90 5C 87 35 6D 01 00 00 90 05 87 35 6D 01 00 00 
{97} normal block at 0x0000016D35870B90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000016D3586D060, 16 bytes long.
 Data: < &#193;&#133;5m           > 10 C1 85 35 6D 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000016D3585C110, 40 bytes long.
 Data: <`&#208;&#134;5m     &#135;5m   > 60 D0 86 35 6D 01 00 00 90 0B 87 35 6D 01 00 00 
{74} normal block at 0x0000016D3586CD40, 16 bytes long.
 Data: < &#234;d&#222;&#246;           > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000016D3586D2E0, 16 bytes long.
 Data: <@&#233;d&#222;&#246;           > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016D3586D1A0, 16 bytes long.
 Data: <&#248;Wa&#222;&#246;           > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016D3586CED0, 16 bytes long.
 Data: <&#216;Wa&#222;&#246;           > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016D3586D150, 16 bytes long.
 Data: <P a&#222;&#246;           > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016D3586CCA0, 16 bytes long.
 Data: <0 a&#222;&#246;           > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016D3586D4C0, 16 bytes long.
 Data: <&#224; a&#222;&#246;           > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016D3586CF20, 16 bytes long.
 Data: <  a&#222;&#246;           > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016D3586D240, 16 bytes long.
 Data: <p a&#222;&#246;           > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016D3586CCF0, 16 bytes long.
 Data: < &#192;_&#222;&#246;           > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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