Task 38630073

Name cdk8_A14_A15_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6214_1
Workunit 31577272
Created 25 Apr 2026, 10:06:40 UTC
Sent 25 Apr 2026, 10:06:58 UTC
Report deadline 30 Apr 2026, 10:06:58 UTC
Received 25 Apr 2026, 13:01:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 2 hours 54 min 33 sec
CPU time 2 hours 55 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 111,639.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 994.73 MB
Peak swap size 13.67 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:07:49 (52628): wrapper (7.9.26016): starting
03:07:49 (52628): 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
03:07:50 (52628): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:07:50 (52628): 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\28\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\28\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
05:59:17 (52628): C:/Windows/system32/cmd.exe exited; CPU time 10508.437500
05:59:17 (52628): 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: 186081091 bytes.
Dumping objects ->
{3835200} normal block at 0x000001D3989671A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001D398967130, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000001D398966E90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835167} normal block at 0x000001D3989674B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x000001D3989670C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835125} normal block at 0x000001D39A5F7170, 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) : {3835112} normal block at 0x000001D39895D230, 8 bytes long.
 Data: <    &#211;   > 00 00 8D 98 D3 01 00 00 
{3833961} normal block at 0x000001D39895D690, 8 bytes long.
 Data: <&#208;ih&#154;&#211;   > D0 69 68 9A D3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D398951630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D398951E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D398967B30, 16 bytes long.
 Data: < &#137;&#150; &#211;           > 18 89 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D3989682B0, 16 bytes long.
 Data: <&#240; &#150; &#211;           > F0 88 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D398961D30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D3989676D0, 16 bytes long.
 Data: <&#200; &#150; &#211;           > C8 88 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D398967AE0, 16 bytes long.
 Data: <&#160; &#150; &#211;           > A0 88 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D398968260, 16 bytes long.
 Data: <x &#150; &#211;           > 78 88 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D398968350, 16 bytes long.
 Data: <P &#150; &#211;           > 50 88 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D398967210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D398967C70, 16 bytes long.
 Data: <h &#150; &#211;           > 68 0D 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D398961970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D398967DB0, 16 bytes long.
 Data: <@ &#150; &#211;           > 40 0D 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D398967D60, 16 bytes long.
 Data: <  &#150; &#211;           > 18 0D 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D398968440, 16 bytes long.
 Data: <&#240; &#150; &#211;           > F0 0C 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D398968210, 16 bytes long.
 Data: <&#200; &#150; &#211;           > C8 0C 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D3989680D0, 16 bytes long.
 Data: <&#160; &#150; &#211;           > A0 0C 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D398967A90, 16 bytes long.
 Data: <x &#150; &#211;           > 78 0C 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D3989613D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D398967720, 16 bytes long.
 Data: <P &#150; &#211;           > 50 0C 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D398960C50, 320 bytes long.
 Data: < w&#150; &#211;   &#208; &#150; &#211;   > 20 77 96 98 D3 01 00 00 D0 13 96 98 D3 01 00 00 
{276} normal block at 0x000001D398967EA0, 16 bytes long.
 Data: <0 &#150; &#211;           > 30 88 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D3989683F0, 16 bytes long.
 Data: <  &#150; &#211;           > 08 88 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D3989617F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D398967E50, 16 bytes long.
 Data: <&#224;&#135;&#150; &#211;           > E0 87 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D398960F50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D398967D10, 16 bytes long.
 Data: <(&#135;&#150; &#211;           > 28 87 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D398967860, 16 bytes long.
 Data: < &#135;&#150; &#211;           > 00 87 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D3989679A0, 16 bytes long.
 Data: <&#216;&#134;&#150; &#211;           > D8 86 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D398967950, 16 bytes long.
 Data: <&#176;&#134;&#150; &#211;           > B0 86 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D398967A40, 16 bytes long.
 Data: < &#134;&#150; &#211;           > 88 86 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D398967C20, 16 bytes long.
 Data: <`&#134;&#150; &#211;           > 60 86 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D398967630, 16 bytes long.
 Data: < u&#150; &#211;           > 20 75 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D398967520, 40 bytes long.
 Data: <0v&#150; &#211;   pq_&#154;&#211;   > 30 76 96 98 D3 01 00 00 70 71 5F 9A D3 01 00 00 
{262} normal block at 0x000001D3989681C0, 16 bytes long.
 Data: <@&#134;&#150; &#211;           > 40 86 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D3989683A0, 16 bytes long.
 Data: < &#134;&#150; &#211;           > 18 86 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D398961370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D398967900, 16 bytes long.
 Data: <&#240;&#133;&#150; &#211;           > F0 85 96 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D3989685F0, 992 bytes long.
 Data: < y&#150; &#211;   p &#150; &#211;   > 00 79 96 98 D3 01 00 00 70 13 96 98 D3 01 00 00 
{94} normal block at 0x000001D398961670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D39895D320, 16 bytes long.
 Data: <&#160;&#239;&#148; &#211;           > A0 EF 94 98 D3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D39894EFA0, 40 bytes long.
 Data: < &#211;&#149; &#211;   p &#150; &#211;   > 20 D3 95 98 D3 01 00 00 70 16 96 98 D3 01 00 00 
{71} normal block at 0x000001D39895DF00, 16 bytes long.
 Data: < &#234;&#149;&#235;&#247;           > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D39895D820, 16 bytes long.
 Data: <@&#233;&#149;&#235;&#247;           > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D39895DEB0, 16 bytes long.
 Data: <&#248;W&#146;&#235;&#247;           > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D39895D7D0, 16 bytes long.
 Data: <&#216;W&#146;&#235;&#247;           > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D39895D5A0, 16 bytes long.
 Data: <P &#146;&#235;&#247;           > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D39895DBE0, 16 bytes long.
 Data: <0 &#146;&#235;&#247;           > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D39895E090, 16 bytes long.
 Data: <&#224; &#146;&#235;&#247;           > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D39895DFA0, 16 bytes long.
 Data: <  &#146;&#235;&#247;           > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D39895D2D0, 16 bytes long.
 Data: <p &#146;&#235;&#247;           > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D39895E040, 16 bytes long.
 Data: < &#192; &#235;&#247;           > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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