Task 38628837

Name cdk8_A19_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND8841_1
Workunit 31578401
Created 24 Apr 2026, 22:22:19 UTC
Sent 24 Apr 2026, 22:22:24 UTC
Report deadline 29 Apr 2026, 22:22:24 UTC
Received 25 Apr 2026, 10:07:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650843
Run time 7 hours 15 min 41 sec
CPU time 7 hours 15 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,187.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 974.51 MB
Peak swap size 8.78 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:53:29 (7532): wrapper (7.9.26016): starting
22:53:29 (7532): 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
22:53:30 (7532): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:53:30 (7532): 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
06:06:57 (7532): C:/Windows/system32/cmd.exe exited; CPU time 26141.828125
06:06:57 (7532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 415418881 bytes.
Dumping objects ->
{3835227} normal block at 0x0000019B0C642A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000019B0A6D43E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000019B0A6D3E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x0000019B0A6D4290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000019B0A6D4220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x0000019B0C5E9260, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x0000019B0C5FD270, 102 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) : {3835138} normal block at 0x0000019B0A6CDE00, 8 bytes long.
 Data: <  &#191; &#155;   > 00 00 BF 0A 9B 01 00 00 
{3834545} normal block at 0x0000019B0C5FDCC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000019B0A6CDCC0, 8 bytes long.
 Data: <&#176; P &#155;   > B0 00 50 0C 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019B0A6C0C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019B0A6C1D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019B0A6D5260, 16 bytes long.
 Data: <&#216;Wm &#155;           > D8 57 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019B0A6D52B0, 16 bytes long.
 Data: <&#176;Wm &#155;           > B0 57 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019B0A6D0EF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019B0A6D5440, 16 bytes long.
 Data: < Wm &#155;           > 88 57 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019B0A6D49A0, 16 bytes long.
 Data: <`Wm &#155;           > 60 57 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019B0A6D4950, 16 bytes long.
 Data: <8Wm &#155;           > 38 57 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019B0A6D4E50, 16 bytes long.
 Data: < Wm &#155;           > 10 57 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019B0A6D3F80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019B0A6D53A0, 16 bytes long.
 Data: <&#216; l &#155;           > D8 05 6C 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019B0A6D1190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019B0A6D48B0, 16 bytes long.
 Data: <&#176; l &#155;           > B0 05 6C 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019B0A6D4EF0, 16 bytes long.
 Data: <  l &#155;           > 88 05 6C 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019B0A6D4F90, 16 bytes long.
 Data: <` l &#155;           > 60 05 6C 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019B0A6D4810, 16 bytes long.
 Data: <8 l &#155;           > 38 05 6C 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B0A6D4FE0, 16 bytes long.
 Data: <  l &#155;           > 10 05 6C 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019B0A6D47C0, 16 bytes long.
 Data: <&#232; l &#155;           > E8 04 6C 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019B0A6D16D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019B0A6D4540, 16 bytes long.
 Data: <&#192; l &#155;           > C0 04 6C 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019B0A6C04C0, 320 bytes long.
 Data: <@Em &#155;   &#208; m &#155;   > 40 45 6D 0A 9B 01 00 00 D0 16 6D 0A 9B 01 00 00 
{277} normal block at 0x0000019B0A6D4D10, 16 bytes long.
 Data: <&#240;Vm &#155;           > F0 56 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019B0A6D4D60, 16 bytes long.
 Data: <&#200;Vm &#155;           > C8 56 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019B0A6D1670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000019B0A6D4770, 16 bytes long.
 Data: <&#160;Vm &#155;           > A0 56 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019B0A6D0A70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019B0A6D50D0, 16 bytes long.
 Data: <&#232;Um &#155;           > E8 55 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019B0A6D51C0, 16 bytes long.
 Data: <&#192;Um &#155;           > C0 55 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019B0A6D4B30, 16 bytes long.
 Data: < Um &#155;           > 98 55 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019B0A6D4900, 16 bytes long.
 Data: <pUm &#155;           > 70 55 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019B0A6D49F0, 16 bytes long.
 Data: <HUm &#155;           > 48 55 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019B0A6D44F0, 16 bytes long.
 Data: < Um &#155;           > 20 55 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019B0A6D5300, 16 bytes long.
 Data: <&#208;@m &#155;           > D0 40 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019B0A6D40D0, 40 bytes long.
 Data: < Sm &#155;   `&#146;^ &#155;   > 00 53 6D 0A 9B 01 00 00 60 92 5E 0C 9B 01 00 00 
{263} normal block at 0x0000019B0A6D4A40, 16 bytes long.
 Data: < Um &#155;           > 00 55 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019B0A6D5210, 16 bytes long.
 Data: <&#216;Tm &#155;           > D8 54 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019B0A6D15B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000019B0A6D4BD0, 16 bytes long.
 Data: <&#176;Tm &#155;           > B0 54 6D 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019B0A6D54B0, 992 bytes long.
 Data: <&#208;Km &#155;   &#176; m &#155;   > D0 4B 6D 0A 9B 01 00 00 B0 15 6D 0A 9B 01 00 00 
{95} normal block at 0x0000019B0A6D1130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000019B0A6CCFF0, 16 bytes long.
 Data: < &#197;k &#155;           > 10 C5 6B 0A 9B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019B0A6BC510, 40 bytes long.
 Data: <&#240;&#207;l &#155;   0 m &#155;   > F0 CF 6C 0A 9B 01 00 00 30 11 6D 0A 9B 01 00 00 
{72} normal block at 0x0000019B0A6CD360, 16 bytes long.
 Data: < &#234;&#164;|&#246;           > 80 EA A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019B0A6CD9A0, 16 bytes long.
 Data: <@&#233;&#164;|&#246;           > 40 E9 A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019B0A6CDC70, 16 bytes long.
 Data: <&#248;W&#161;|&#246;           > F8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019B0A6CD590, 16 bytes long.
 Data: <&#216;W&#161;|&#246;           > D8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019B0A6CD9F0, 16 bytes long.
 Data: <P &#161;|&#246;           > 50 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019B0A6CDC20, 16 bytes long.
 Data: <0 &#161;|&#246;           > 30 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019B0A6CD310, 16 bytes long.
 Data: <&#224; &#161;|&#246;           > E0 02 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019B0A6CD220, 16 bytes long.
 Data: <  &#161;|&#246;           > 10 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019B0A6CDAE0, 16 bytes long.
 Data: <p &#161;|&#246;           > 70 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019B0A6CD2C0, 16 bytes long.
 Data: < &#192;&#159;|&#246;           > 18 C0 9F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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