Task 38630903

Name cdk8_A22_A12_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND5300_0
Workunit 31580091
Created 25 Apr 2026, 17:25:54 UTC
Sent 25 Apr 2026, 17:26:02 UTC
Report deadline 30 Apr 2026, 17:26:02 UTC
Received 25 Apr 2026, 23:49:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645981
Run time 5 hours 9 min 24 sec
CPU time 5 hours 9 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 39,639.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 971.54 MB
Peak swap size 10.35 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:08:38 (41716): wrapper (7.9.26016): starting
13:08:38 (41716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A12_0.pdb
QB_A22_A12_0.xml
QB_A22_A12.inpcrd
QB_A22_A12_input.yaml
QB_A22_A12.pdb
QB_A22_A12.prmtop
QB_A22_A12_sys.xml
run.bat
run.sh
13:08:39 (41716): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:08:39 (41716): 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
18:14:01 (41716): C:/Windows/system32/cmd.exe exited; CPU time 18564.109375
18:14:01 (41716): 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: 345318929 bytes.
Dumping objects ->
{3835481} normal block at 0x000001B1A5DF0940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001B1A5DF07F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000001B1A5DF0390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x000001B1A5DF0550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000001B1A5DF04E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000001B1A7C5A1A0, 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) : {3835393} normal block at 0x000001B1A5DEE470, 8 bytes long.
 Data: <  K&#166;&#177;   > 00 00 4B A6 B1 01 00 00 
{3833957} normal block at 0x000001B1A5DEE510, 8 bytes long.
 Data: < 3&#203;&#167;&#177;   > 80 33 CB A7 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B1A5DE1290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B1A5DE1E20, 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 0x000001B1A5DF5B80, 16 bytes long.
 Data: <x &#223;&#165;&#177;           > 78 0E DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B1A5DF5900, 16 bytes long.
 Data: <P &#223;&#165;&#177;           > 50 0E DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B1A5DF1A10, 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 0x000001B1A5DF6350, 16 bytes long.
 Data: <( &#223;&#165;&#177;           > 28 0E DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B1A5DF6080, 16 bytes long.
 Data: <  &#223;&#165;&#177;           > 00 0E DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B1A5DF5FE0, 16 bytes long.
 Data: <&#216; &#223;&#165;&#177;           > D8 0D DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B1A5DF5EA0, 16 bytes long.
 Data: <&#176; &#223;&#165;&#177;           > B0 0D DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B1A5DF0860, 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 0x000001B1A5DF5E50, 16 bytes long.
 Data: <  &#222;&#165;&#177;           > 18 06 DE A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B1A5DF1E30, 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 0x000001B1A5DF5A90, 16 bytes long.
 Data: <&#240; &#222;&#165;&#177;           > F0 05 DE A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B1A5DF5950, 16 bytes long.
 Data: <&#200; &#222;&#165;&#177;           > C8 05 DE A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B1A5DF6850, 16 bytes long.
 Data: <&#160; &#222;&#165;&#177;           > A0 05 DE A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B1A5DF5E00, 16 bytes long.
 Data: <x &#222;&#165;&#177;           > 78 05 DE A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B1A5DF6170, 16 bytes long.
 Data: <P &#222;&#165;&#177;           > 50 05 DE A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B1A5DF6710, 16 bytes long.
 Data: <( &#222;&#165;&#177;           > 28 05 DE A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B1A5DF1B30, 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 0x000001B1A5DF60D0, 16 bytes long.
 Data: <  &#222;&#165;&#177;           > 00 05 DE A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B1A5DE0500, 320 bytes long.
 Data: <&#208;`&#223;&#165;&#177;   0 &#223;&#165;&#177;   > D0 60 DF A5 B1 01 00 00 30 1B DF A5 B1 01 00 00 
{274} normal block at 0x000001B1A5DF6620, 16 bytes long.
 Data: <  &#223;&#165;&#177;           > 90 0D DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B1A5DF61C0, 16 bytes long.
 Data: <h &#223;&#165;&#177;           > 68 0D DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B1A5DF1CB0, 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 0x000001B1A5DF5DB0, 16 bytes long.
 Data: <@ &#223;&#165;&#177;           > 40 0D DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B1A5DF1D70, 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 0x000001B1A5DF6580, 16 bytes long.
 Data: <  &#223;&#165;&#177;           > 88 0C DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B1A5DF66C0, 16 bytes long.
 Data: <` &#223;&#165;&#177;           > 60 0C DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B1A5DF6300, 16 bytes long.
 Data: <8 &#223;&#165;&#177;           > 38 0C DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B1A5DF59F0, 16 bytes long.
 Data: <  &#223;&#165;&#177;           > 10 0C DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B1A5DF5BD0, 16 bytes long.
 Data: <&#232; &#223;&#165;&#177;           > E8 0B DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B1A5DF6760, 16 bytes long.
 Data: <&#192; &#223;&#165;&#177;           > C0 0B DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B1A5DF6120, 16 bytes long.
 Data: <  &#223;&#165;&#177;           > 90 0A DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B1A5DF0A90, 40 bytes long.
 Data: < a&#223;&#165;&#177;   &#160;&#161;&#197;&#167;&#177;   > 20 61 DF A5 B1 01 00 00 A0 A1 C5 A7 B1 01 00 00 
{260} normal block at 0x000001B1A5DF5B30, 16 bytes long.
 Data: <&#160; &#223;&#165;&#177;           > A0 0B DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B1A5DF62B0, 16 bytes long.
 Data: <x &#223;&#165;&#177;           > 78 0B DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B1A5DF16B0, 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 0x000001B1A5DF6030, 16 bytes long.
 Data: <P &#223;&#165;&#177;           > 50 0B DF A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B1A5DF0B50, 992 bytes long.
 Data: <0`&#223;&#165;&#177;   &#176; &#223;&#165;&#177;   > 30 60 DF A5 B1 01 00 00 B0 16 DF A5 B1 01 00 00 
{92} normal block at 0x000001B1A5DF22B0, 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 0x000001B1A5DEE3D0, 16 bytes long.
 Data: <&#224;&#196;&#221;&#165;&#177;           > E0 C4 DD A5 B1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B1A5DDC4E0, 40 bytes long.
 Data: <&#208;&#227;&#222;&#165;&#177;   &#176;"&#223;&#165;&#177;   > D0 E3 DE A5 B1 01 00 00 B0 22 DF A5 B1 01 00 00 
{69} normal block at 0x000001B1A5DEE880, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 1D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B1A5DEE2E0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 1D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B1A5DEDD90, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B1A5DEDCA0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B1A5DEE290, 16 bytes long.
 Data: <P   &#246;           > 50 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B1A5DEE5B0, 16 bytes long.
 Data: <0   &#246;           > 30 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B1A5DEE240, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B1A5DEE600, 16 bytes long.
 Data: <    &#246;           > 10 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B1A5DEE1F0, 16 bytes long.
 Data: <p   &#246;           > 70 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B1A5DEE560, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 18 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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