Task 38625748

Name cdk8_A19_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND4093_0
Workunit 31575903
Created 24 Apr 2026, 0:20:43 UTC
Sent 24 Apr 2026, 0:20:51 UTC
Report deadline 29 Apr 2026, 0:20:51 UTC
Received 24 Apr 2026, 11:56:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 4 hours 33 min 39 sec
CPU time 4 hours 1 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 977.64 MB
Peak swap size 8.90 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:23:13 (10880): wrapper (7.9.26016): starting
09:23:13 (10880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A09_0.pdb
QB_A19_A09_0.xml
QB_A19_A09.inpcrd
QB_A19_A09_input.yaml
QB_A19_A09.pdb
QB_A19_A09.prmtop
QB_A19_A09_sys.xml
run.bat
run.sh
09:23:14 (10880): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:23:14 (10880): 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\6\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\6\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
13:56:14 (10880): C:/Windows/system32/cmd.exe exited; CPU time 14474.437500
13:56:14 (10880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 241009155 bytes.
Dumping objects ->
{3835298} normal block at 0x0000014BF6AF7F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000014BF4DC4AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000014BF4DC4A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000014BF4DC4A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000014BF4DC4990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000014BF6B06070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000014BF6B58420, 235 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) : {3835209} normal block at 0x0000014BF4DBDAE0, 8 bytes long.
 Data: <  &#217;&#244;K   > 00 00 D9 F4 4B 01 00 00 
{3834587} normal block at 0x0000014BF6B95E10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000014BF4DBDD10, 8 bytes long.
 Data: < W&#182;&#246;K   > 10 57 B6 F6 4B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000014BF4DB1CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014BF4DAE1F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000014BF4DC5880, 16 bytes long.
 Data: <&#168;g&#220;&#244;K           > A8 67 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014BF4DC5D80, 16 bytes long.
 Data: < g&#220;&#244;K           > 80 67 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014BF4DC1050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000014BF4DC6320, 16 bytes long.
 Data: <Xg&#220;&#244;K           > 58 67 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014BF4DC62D0, 16 bytes long.
 Data: <0g&#220;&#244;K           > 30 67 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014BF4DC6370, 16 bytes long.
 Data: < g&#220;&#244;K           > 08 67 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014BF4DC6280, 16 bytes long.
 Data: <&#224;f&#220;&#244;K           > E0 66 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014BF4DC4CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000014BF4DC60F0, 16 bytes long.
 Data: < &&#219;&#244;K           > 08 26 DB F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014BF4DC0B10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000014BF4DC5D30, 16 bytes long.
 Data: <&#224;%&#219;&#244;K           > E0 25 DB F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014BF4DC5C90, 16 bytes long.
 Data: <&#184;%&#219;&#244;K           > B8 25 DB F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014BF4DC55B0, 16 bytes long.
 Data: < %&#219;&#244;K           > 90 25 DB F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014BF4DC6230, 16 bytes long.
 Data: <h%&#219;&#244;K           > 68 25 DB F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014BF4DC5650, 16 bytes long.
 Data: <@%&#219;&#244;K           > 40 25 DB F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014BF4DC5F60, 16 bytes long.
 Data: < %&#219;&#244;K           > 18 25 DB F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014BF4DC1350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000014BF4DC5A60, 16 bytes long.
 Data: <&#240;$&#219;&#244;K           > F0 24 DB F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014BF4DB24F0, 320 bytes long.
 Data: <`Z&#220;&#244;K   P &#220;&#244;K   > 60 5A DC F4 4B 01 00 00 50 13 DC F4 4B 01 00 00 
{275} normal block at 0x0000014BF4DC5C40, 16 bytes long.
 Data: <&#192;f&#220;&#244;K           > C0 66 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014BF4DC5EC0, 16 bytes long.
 Data: < f&#220;&#244;K           > 98 66 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014BF4DC1470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000014BF4DC5E20, 16 bytes long.
 Data: <pf&#220;&#244;K           > 70 66 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014BF4DC0BD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000014BF4DC61E0, 16 bytes long.
 Data: <&#184;e&#220;&#244;K           > B8 65 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014BF4DC6410, 16 bytes long.
 Data: < e&#220;&#244;K           > 90 65 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014BF4DC6050, 16 bytes long.
 Data: <he&#220;&#244;K           > 68 65 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014BF4DC58D0, 16 bytes long.
 Data: <@e&#220;&#244;K           > 40 65 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014BF4DC5FB0, 16 bytes long.
 Data: < e&#220;&#244;K           > 18 65 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014BF4DC6000, 16 bytes long.
 Data: <&#240;d&#220;&#244;K           > F0 64 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014BF4DC5BF0, 16 bytes long.
 Data: <&#208;N&#220;&#244;K           > D0 4E DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014BF4DC4ED0, 40 bytes long.
 Data: <&#240;[&#220;&#244;K   p`&#176;&#246;K   > F0 5B DC F4 4B 01 00 00 70 60 B0 F6 4B 01 00 00 
{261} normal block at 0x0000014BF4DC5CE0, 16 bytes long.
 Data: <&#208;d&#220;&#244;K           > D0 64 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014BF4DC5B50, 16 bytes long.
 Data: <&#168;d&#220;&#244;K           > A8 64 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014BF4DC1710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000014BF4DC5BA0, 16 bytes long.
 Data: < d&#220;&#244;K           > 80 64 DC F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014BF4DC6480, 992 bytes long.
 Data: <&#160;[&#220;&#244;K     &#220;&#244;K   > A0 5B DC F4 4B 01 00 00 10 17 DC F4 4B 01 00 00 
{93} normal block at 0x0000014BF4DC0E10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000014BF4DBCE10, 16 bytes long.
 Data: < &#239;&#218;&#244;K           > 10 EF DA F4 4B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000014BF4DAEF10, 40 bytes long.
 Data: < &#206;&#219;&#244;K     &#220;&#244;K   > 10 CE DB F4 4B 01 00 00 10 0E DC F4 4B 01 00 00 
{70} normal block at 0x0000014BF4DBD4F0, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014BF4DBD9A0, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014BF4DBD860, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014BF4DBCDC0, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014BF4DBDC70, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014BF4DBD3B0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014BF4DBD0E0, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014BF4DBDCC0, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014BF4DBD310, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014BF4DBD180, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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