Task 38625089

Name cdk8_A31_A28_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND0347_0
Workunit 31575399
Created 23 Apr 2026, 9:04:31 UTC
Sent 23 Apr 2026, 9:04:50 UTC
Report deadline 28 Apr 2026, 9:04:50 UTC
Received 25 Apr 2026, 15:05:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594178
Run time 8 hours 47 min 24 sec
CPU time 4 hours 27 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,495.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 951.71 MB
Peak swap size 10.25 GB
Peak disk usage 4.60 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:50:38 (3408940): wrapper (7.9.26016): starting
17:50:38 (3408940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A28_0.pdb
QB_A31_A28_0.xml
QB_A31_A28.inpcrd
QB_A31_A28_input.yaml
QB_A31_A28.pdb
QB_A31_A28.prmtop
QB_A31_A28_sys.xml
run.bat
run.sh
17:50:40 (3408940): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:50:40 (3408940): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835192} normal block at 0x000002166075B810, 8 bytes long.
 Data: <   b    > 00 00 1C 62 16 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002166074C9E0, 1080 bytes long.
 Data: <4 4             > 34 1D 34 00 CD CD CD CD A4 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002166074F8F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:30:59 (3246560): wrapper (7.9.26016): starting
22:30:59 (3246560): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849875} normal block at 0x0000021998B5C9A0, 8 bytes long.
 Data: <        > 00 00 B2 98 19 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000021998B4C9E0, 1080 bytes long.
 Data: <` 1     (       > 60 0F 31 00 CD CD CD CD 28 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021998B50D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:03:01 (3494068): wrapper (7.9.26016): starting
01:03:01 (3494068): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849875} normal block at 0x000001B9CCACCD50, 8 bytes long.
 Data: <        > 00 00 A8 CC B9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001B9CE735930, 1080 bytes long.
 Data: <d36             > 64 33 36 00 CD CD CD CD EC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B9CCAC0C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:25:07 (3552108): wrapper (7.9.26016): starting
10:25:07 (3552108): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:46:05 (3552108): C:/Windows/system32/cmd.exe exited; CPU time 5267.562500
13:46:05 (3552108): 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: 175884532 bytes.
Dumping objects ->
{3849963} normal block at 0x000001F6AB501090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849952} normal block at 0x000001F6AB500B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849941} normal block at 0x000001F6AB500E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849930} normal block at 0x000001F6AB500D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849919} normal block at 0x000001F6AB501100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849888} normal block at 0x000001F6AB5ADC40, 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) : {3849875} normal block at 0x000001F6A991BBF0, 8 bytes long.
 Data: <   &#169;&#246;   > 00 00 8D A9 F6 01 00 00 
{3848640} normal block at 0x000001F6A991C370, 8 bytes long.
 Data: <05&#146;&#169;&#246;   > 30 35 92 A9 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F6A9910070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F6A990C670, 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 0x000001F6A9924B20, 16 bytes long.
 Data: <&#184;R&#146;&#169;&#246;           > B8 52 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F6A9924A80, 16 bytes long.
 Data: < R&#146;&#169;&#246;           > 90 52 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F6A99206B0, 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 0x000001F6A99243F0, 16 bytes long.
 Data: <hR&#146;&#169;&#246;           > 68 52 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F6A9923F40, 16 bytes long.
 Data: <@R&#146;&#169;&#246;           > 40 52 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F6A9923E50, 16 bytes long.
 Data: < R&#146;&#169;&#246;           > 18 52 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F6A9924670, 16 bytes long.
 Data: <&#240;Q&#146;&#169;&#246;           > F0 51 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F6A991DE20, 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 0x000001F6A9923D10, 16 bytes long.
 Data: < &#229; &#169;&#246;           > 98 E5 90 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F6A9920B30, 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 0x000001F6A9924940, 16 bytes long.
 Data: <p&#229; &#169;&#246;           > 70 E5 90 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F6A99247B0, 16 bytes long.
 Data: <H&#229; &#169;&#246;           > 48 E5 90 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F6A9923EF0, 16 bytes long.
 Data: < &#229; &#169;&#246;           > 20 E5 90 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F6A9923E00, 16 bytes long.
 Data: <&#248;&#228; &#169;&#246;           > F8 E4 90 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F6A99246C0, 16 bytes long.
 Data: <&#208;&#228; &#169;&#246;           > D0 E4 90 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F6A99241C0, 16 bytes long.
 Data: <&#168;&#228; &#169;&#246;           > A8 E4 90 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F6A9920A10, 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 0x000001F6A99248F0, 16 bytes long.
 Data: < &#228; &#169;&#246;           > 80 E4 90 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F6A990E480, 320 bytes long.
 Data: <&#240;H&#146;&#169;&#246;     &#146;&#169;&#246;   > F0 48 92 A9 F6 01 00 00 10 0A 92 A9 F6 01 00 00 
{274} normal block at 0x000001F6A99249E0, 16 bytes long.
 Data: <&#208;Q&#146;&#169;&#246;           > D0 51 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F6A99243A0, 16 bytes long.
 Data: <&#168;Q&#146;&#169;&#246;           > A8 51 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F6A9920050, 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 0x000001F6A9923CC0, 16 bytes long.
 Data: < Q&#146;&#169;&#246;           > 80 51 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F6A9920D10, 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 0x000001F6A9923DB0, 16 bytes long.
 Data: <&#200;P&#146;&#169;&#246;           > C8 50 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F6A99245D0, 16 bytes long.
 Data: <&#160;P&#146;&#169;&#246;           > A0 50 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F6A99248A0, 16 bytes long.
 Data: <xP&#146;&#169;&#246;           > 78 50 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F6A9924760, 16 bytes long.
 Data: <PP&#146;&#169;&#246;           > 50 50 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F6A9924620, 16 bytes long.
 Data: <(P&#146;&#169;&#246;           > 28 50 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F6A9924710, 16 bytes long.
 Data: < P&#146;&#169;&#246;           > 00 50 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F6A9924990, 16 bytes long.
 Data: <&#224;&#223;&#145;&#169;&#246;           > E0 DF 91 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F6A991DFE0, 40 bytes long.
 Data: < I&#146;&#169;&#246;   @&#220;Z&#171;&#246;   > 90 49 92 A9 F6 01 00 00 40 DC 5A AB F6 01 00 00 
{260} normal block at 0x000001F6A9924580, 16 bytes long.
 Data: <&#224;O&#146;&#169;&#246;           > E0 4F 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F6A9924800, 16 bytes long.
 Data: <&#184;O&#146;&#169;&#246;           > B8 4F 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F6A99209B0, 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 0x000001F6A9924AD0, 16 bytes long.
 Data: < O&#146;&#169;&#246;           > 90 4F 92 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F6A9924F90, 992 bytes long.
 Data: <&#208;J&#146;&#169;&#246;   &#176;	&#146;&#169;&#246;   > D0 4A 92 A9 F6 01 00 00 B0 09 92 A9 F6 01 00 00 
{92} normal block at 0x000001F6A9920D70, 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 0x000001F6A991C050, 16 bytes long.
 Data: <&#176;&#228;&#145;&#169;&#246;           > B0 E4 91 A9 F6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F6A991E4B0, 40 bytes long.
 Data: <P&#192;&#145;&#169;&#246;   p &#146;&#169;&#246;   > 50 C0 91 A9 F6 01 00 00 70 0D 92 A9 F6 01 00 00 
{69} normal block at 0x000001F6A991C3C0, 16 bytes long.
 Data: < &#234;&#212;&#252;&#246;           > 80 EA D4 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F6A991BC90, 16 bytes long.
 Data: <@&#233;&#212;&#252;&#246;           > 40 E9 D4 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F6A991BCE0, 16 bytes long.
 Data: <&#248;W&#209;&#252;&#246;           > F8 57 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F6A991C000, 16 bytes long.
 Data: <&#216;W&#209;&#252;&#246;           > D8 57 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F6A991C280, 16 bytes long.
 Data: <P &#209;&#252;&#246;           > 50 04 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F6A991C0F0, 16 bytes long.
 Data: <0 &#209;&#252;&#246;           > 30 04 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F6A991B920, 16 bytes long.
 Data: <&#224; &#209;&#252;&#246;           > E0 02 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F6A991BD80, 16 bytes long.
 Data: <  &#209;&#252;&#246;           > 10 04 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F6A991C4B0, 16 bytes long.
 Data: <p &#209;&#252;&#246;           > 70 04 D1 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F6A991C320, 16 bytes long.
 Data: < &#192;&#207;&#252;&#246;           > 18 C0 CF FC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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