Task 38645103

Name p38_3_A29_A01_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND0730_0
Workunit 31590187
Created 12 May 2026, 19:56:00 UTC
Sent 12 May 2026, 19:56:04 UTC
Report deadline 17 May 2026, 19:56:04 UTC
Received 13 May 2026, 9:12:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 10 hours 57 min 10 sec
CPU time 10 hours 40 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.59 MB
Peak swap size 12.88 GB
Peak disk usage 4.46 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
13:29:30 (13236): wrapper (7.9.26016): starting
13:29:30 (13236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
13:29:33 (13236): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:29:33 (13236): 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\1\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\1\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) : {3835221} normal block at 0x0000017F2483A670, 8 bytes long.
 Data: <   $    > 00 00 EA 24 7F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000017F2486AA50, 1080 bytes long.
 Data: <                > D4 0C 00 00 CD CD CD CD FC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000017F24840880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:23:20 (11104): wrapper (7.9.26016): starting
18:23:20 (11104): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
02:12:03 (11104): C:/Windows/system32/cmd.exe exited; CPU time 28080.328125
02:12:03 (11104): 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: 312500428 bytes.
Dumping objects ->
{3849995} normal block at 0x000001EE0FE9CC80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849984} normal block at 0x000001EE0E144CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849973} normal block at 0x000001EE0E144C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849962} normal block at 0x000001EE0E144BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849951} normal block at 0x000001EE0E144D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849920} normal block at 0x000001EE0FEE9540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849909} normal block at 0x000001EE0FEFF160, 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) : {3849906} normal block at 0x000001EE0E13AC40, 8 bytes long.
 Data: <    &#238;   > 00 00 11 0E EE 01 00 00 
{3849258} normal block at 0x000001EE0FEFE660, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848644} normal block at 0x000001EE0E13AA10, 8 bytes long.
 Data: <p2&#244; &#238;   > 70 32 F4 0F EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EE0E141600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EE0E136180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001EE0E145910, 16 bytes long.
 Data: < h  &#238;           > 08 68 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EE0E145F50, 16 bytes long.
 Data: <&#224;g  &#238;           > E0 67 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EE0E13FEF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001EE0E145410, 16 bytes long.
 Data: <&#184;g  &#238;           > B8 67 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EE0E145780, 16 bytes long.
 Data: < g  &#238;           > 90 67 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EE0E145CD0, 16 bytes long.
 Data: <hg  &#238;           > 68 67 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EE0E145730, 16 bytes long.
 Data: <@g  &#238;           > 40 67 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EE0E144840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001EE0E1460E0, 16 bytes long.
 Data: <&#248;   &#238;           > F8 90 13 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EE0E1404F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001EE0E1453C0, 16 bytes long.
 Data: <&#208;   &#238;           > D0 90 13 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EE0E1458C0, 16 bytes long.
 Data: <&#168;   &#238;           > A8 90 13 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EE0E145550, 16 bytes long.
 Data: <    &#238;           > 80 90 13 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EE0E146090, 16 bytes long.
 Data: <X   &#238;           > 58 90 13 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EE0E145820, 16 bytes long.
 Data: <0   &#238;           > 30 90 13 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EE0E1455F0, 16 bytes long.
 Data: <    &#238;           > 08 90 13 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EE0E13FBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001EE0E145690, 16 bytes long.
 Data: <&#224;   &#238;           > E0 8F 13 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EE0E138FE0, 320 bytes long.
 Data: < V  &#238;   &#240;&#251;  &#238;   > 90 56 14 0E EE 01 00 00 F0 FB 13 0E EE 01 00 00 
{276} normal block at 0x000001EE0E145BE0, 16 bytes long.
 Data: < g  &#238;           > 20 67 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EE0E145EB0, 16 bytes long.
 Data: <&#248;f  &#238;           > F8 66 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EE0E13FAD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001EE0E146040, 16 bytes long.
 Data: <&#208;f  &#238;           > D0 66 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EE0E1402B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001EE0E145F00, 16 bytes long.
 Data: < f  &#238;           > 18 66 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EE0E145C30, 16 bytes long.
 Data: <&#240;e  &#238;           > F0 65 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EE0E1462C0, 16 bytes long.
 Data: <&#200;e  &#238;           > C8 65 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EE0E146220, 16 bytes long.
 Data: <&#160;e  &#238;           > A0 65 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EE0E1461D0, 16 bytes long.
 Data: <xe  &#238;           > 78 65 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EE0E145D70, 16 bytes long.
 Data: <Pe  &#238;           > 50 65 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EE0E1456E0, 16 bytes long.
 Data: < M  &#238;           > 80 4D 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EE0E144D80, 40 bytes long.
 Data: <&#224;V  &#238;   @&#149;&#238; &#238;   > E0 56 14 0E EE 01 00 00 40 95 EE 0F EE 01 00 00 
{262} normal block at 0x000001EE0E146270, 16 bytes long.
 Data: <0e  &#238;           > 30 65 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EE0E145A50, 16 bytes long.
 Data: < e  &#238;           > 08 65 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EE0E13FA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001EE0E145500, 16 bytes long.
 Data: <&#224;d  &#238;           > E0 64 14 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EE0E1464E0, 992 bytes long.
 Data: < U  &#238;   p&#250;  &#238;   > 00 55 14 0E EE 01 00 00 70 FA 13 0E EE 01 00 00 
{94} normal block at 0x000001EE0E1400D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001EE0E13B000, 16 bytes long.
 Data: <&#224;&#237;  &#238;           > E0 ED 12 0E EE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001EE0E12EDE0, 40 bytes long.
 Data: < &#176;  &#238;   &#208;   &#238;   > 00 B0 13 0E EE 01 00 00 D0 00 14 0E EE 01 00 00 
{71} normal block at 0x000001EE0E13A8D0, 16 bytes long.
 Data: < &#234;3F&#247;           > 80 EA 33 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EE0E13B050, 16 bytes long.
 Data: <@&#233;3F&#247;           > 40 E9 33 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EE0E13ACE0, 16 bytes long.
 Data: <&#248;W0F&#247;           > F8 57 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EE0E13AFB0, 16 bytes long.
 Data: <&#216;W0F&#247;           > D8 57 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EE0E13B140, 16 bytes long.
 Data: <P 0F&#247;           > 50 04 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EE0E13ABF0, 16 bytes long.
 Data: <0 0F&#247;           > 30 04 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EE0E13AD30, 16 bytes long.
 Data: <&#224; 0F&#247;           > E0 02 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EE0E13AB50, 16 bytes long.
 Data: <  0F&#247;           > 10 04 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EE0E13ADD0, 16 bytes long.
 Data: <p 0F&#247;           > 70 04 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EE0E13B0A0, 16 bytes long.
 Data: < &#192;.F&#247;           > 18 C0 2E 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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