Task 38639851

Name cdk8_A31_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND5813_0
Workunit 31587334
Created 1 May 2026, 2:27:51 UTC
Sent 1 May 2026, 2:27:55 UTC
Report deadline 6 May 2026, 2:27:55 UTC
Received 1 May 2026, 22:02:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 7 hours 30 min 58 sec
CPU time 7 hours 30 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 991.79 MB
Peak swap size 13.32 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
07:10:45 (6124): wrapper (7.9.26016): starting
07:10:45 (6124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23_0.pdb
QB_A31_A23_0.xml
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
07:10:47 (6124): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:10:47 (6124): 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\16\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\16\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) : {3835564} normal block at 0x0000024EE5415BC0, 8 bytes long.
 Data: <    N   > 00 00 F3 E6 4E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000024EE71C5E20, 1080 bytes long.
 Data: <                > F8 1B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000024EE5421220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:57:44 (16684): wrapper (7.9.26016): starting
21:57:44 (16684): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850247} normal block at 0x0000028E578B6700, 8 bytes long.
 Data: <   W    > 00 00 81 57 8E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848627} normal block at 0x0000028E595256C0, 1080 bytes long.
 Data: < C              > 1C 43 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000028E578C12C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:07:11 (15048): wrapper (7.9.26016): starting
22:07:11 (15048): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
23:57:08 (15048): C:/Windows/system32/cmd.exe exited; CPU time 6646.125000
23:57:08 (15048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 90158279 bytes.
Dumping objects ->
{3850336} normal block at 0x000002106B226EA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850325} normal block at 0x000002106B2271B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850314} normal block at 0x000002106B226B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850303} normal block at 0x000002106B226810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850292} normal block at 0x000002106B226E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850261} normal block at 0x000002106CE1C5C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850250} normal block at 0x000002106B1F8F70, 200 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) : {3850247} normal block at 0x000002106B1F62A0, 8 bytes long.
 Data: <  &#183;l    > 00 00 B7 6C 10 02 00 00 
{3849418} normal block at 0x000002106B1F8090, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848628} normal block at 0x000002106B1F5DA0, 8 bytes long.
 Data: <ps&#231;l    > 70 73 E7 6C 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002106B202230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002106B1E5B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002106B203370, 16 bytes long.
 Data: <8C k            > 38 43 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002106B203A00, 16 bytes long.
 Data: < C k            > 10 43 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002106B1FD420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002106B203320, 16 bytes long.
 Data: <&#232;B k            > E8 42 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002106B203280, 16 bytes long.
 Data: <&#192;B k            > C0 42 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002106B2036E0, 16 bytes long.
 Data: < B k            > 98 42 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002106B203410, 16 bytes long.
 Data: <pB k            > 70 42 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002106B1FAB00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002106B2039B0, 16 bytes long.
 Data: <&#200;Z k            > C8 5A 1E 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002106B1FD6C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002106B203960, 16 bytes long.
 Data: <&#160;Z k            > A0 5A 1E 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002106B203870, 16 bytes long.
 Data: <xZ k            > 78 5A 1E 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002106B203190, 16 bytes long.
 Data: <PZ k            > 50 5A 1E 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002106B203F50, 16 bytes long.
 Data: <(Z k            > 28 5A 1E 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002106B203D70, 16 bytes long.
 Data: < Z k            > 00 5A 1E 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002106B203140, 16 bytes long.
 Data: <&#216;Y k            > D8 59 1E 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002106B1FCAC0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000002106B203910, 16 bytes long.
 Data: <&#176;Y k            > B0 59 1E 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002106B1E59B0, 320 bytes long.
 Data: < 9 k    &#192;&#202; k    > 10 39 20 6B 10 02 00 00 C0 CA 1F 6B 10 02 00 00 
{268} normal block at 0x000002106B203780, 16 bytes long.
 Data: <PB k            > 50 42 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002106B203E60, 16 bytes long.
 Data: <(B k            > 28 42 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002106B1FD060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002106B2035F0, 16 bytes long.
 Data: < B k            > 00 42 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002106B1FCEE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002106B203F00, 16 bytes long.
 Data: <HA k            > 48 41 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002106B203EB0, 16 bytes long.
 Data: < A k            > 20 41 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002106B203D20, 16 bytes long.
 Data: <&#248;@ k            > F8 40 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002106B2030F0, 16 bytes long.
 Data: <&#208;@ k            > D0 40 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002106B2038C0, 16 bytes long.
 Data: <&#168;@ k            > A8 40 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002106B2037D0, 16 bytes long.
 Data: < @ k            > 80 40 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002106B203230, 16 bytes long.
 Data: <&#224;&#171; k            > E0 AB 1F 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002106B1FABE0, 40 bytes long.
 Data: <02 k    &#192;&#197;&#225;l    > 30 32 20 6B 10 02 00 00 C0 C5 E1 6C 10 02 00 00 
{254} normal block at 0x000002106B203E10, 16 bytes long.
 Data: <`@ k            > 60 40 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002106B2032D0, 16 bytes long.
 Data: <8@ k            > 38 40 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002106B1FCD00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002106B203050, 16 bytes long.
 Data: < @ k            > 10 40 20 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002106B204010, 992 bytes long.
 Data: <P0 k     &#205; k    > 50 30 20 6B 10 02 00 00 00 CD 1F 6B 10 02 00 00 
{86} normal block at 0x000002106B1FD5A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002106B1F5D50, 16 bytes long.
 Data: <p&#171; k            > 70 AB 1F 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002106B1FAB70, 40 bytes long.
 Data: <P] k    &#160;&#213; k    > 50 5D 1F 6B 10 02 00 00 A0 D5 1F 6B 10 02 00 00 
{63} normal block at 0x000002106B1F5CB0, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002106B1F5BC0, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002106B1F5B70, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002106B1F59E0, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002106B1F67A0, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002106B1F5A30, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002106B1F5C10, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002106B1F5AD0, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002106B1F6340, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002106B1F58F0, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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