Task 38621772

Name p38_2_A14_A20_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND4308_0
Workunit 31572624
Created 20 Apr 2026, 11:19:12 UTC
Sent 20 Apr 2026, 11:19:16 UTC
Report deadline 25 Apr 2026, 11:19:16 UTC
Received 21 Apr 2026, 18:21:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646677
Run time 7 hours 22 min 37 sec
CPU time 7 hours 22 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,846.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 679.19 MB
Peak swap size 13.03 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:07:49 (15084): wrapper (7.9.26016): starting
14:07:49 (15084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
run.bat
run.sh
14:07:51 (15084): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:07:51 (15084): 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) : {3835280} normal block at 0x000001D32F996220, 8 bytes long.
 Data: <  "1    > 00 00 22 31 D3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001D33145E480, 1080 bytes long.
 Data: <,               > 2C 0B 00 00 CD CD CD CD A4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D32F9A1FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:00:22 (1608): wrapper (7.9.26016): starting
18:00:22 (1608): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849963} normal block at 0x000001A7A27EB210, 8 bytes long.
 Data: <  v     > 00 00 76 A2 A7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848637} normal block at 0x000001A7A44556C0, 1080 bytes long.
 Data: < *              > A4 2A 00 00 CD CD CD CD 18 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A7A27F4060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:53:23 (14452): wrapper (7.9.26016): starting
18:53:23 (14452): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
20:21:32 (14452): C:/Windows/system32/cmd.exe exited; CPU time 5434.343750
20:21:32 (14452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 68822978 bytes.
Dumping objects ->
{3850052} normal block at 0x0000021EC2F115D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850041} normal block at 0x0000021EC2F114F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850030} normal block at 0x0000021EC2F10D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850019} normal block at 0x0000021EC2F10990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850008} normal block at 0x0000021EC2F111E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849977} normal block at 0x0000021EC2FBCFD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849966} normal block at 0x0000021EC132F390, 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) : {3849963} normal block at 0x0000021EC13254C0, 8 bytes long.
 Data: <  -&#193;    > 00 00 2D C1 1E 02 00 00 
{3849299} normal block at 0x0000021EC132EED0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848638} normal block at 0x0000021EC13260F0, 8 bytes long.
 Data: < &#228;5&#193;    > 00 E4 35 C1 1E 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021EC1331F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021EC131B1D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000021EC1332DE0, 16 bytes long.
 Data: <x@3&#193;            > 78 40 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021EC1332D90, 16 bytes long.
 Data: <P@3&#193;            > 50 40 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021EC132BF40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000021EC1333A10, 16 bytes long.
 Data: <(@3&#193;            > 28 40 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021EC1333290, 16 bytes long.
 Data: < @3&#193;            > 00 40 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021EC1333CE0, 16 bytes long.
 Data: <&#216;?3&#193;            > D8 3F 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021EC13333D0, 16 bytes long.
 Data: <&#176;?3&#193;            > B0 3F 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021EC132A6A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000021EC1333150, 16 bytes long.
 Data: <&#216;Q1&#193;            > D8 51 31 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021EC132BE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000021EC1332F20, 16 bytes long.
 Data: <&#176;Q1&#193;            > B0 51 31 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021EC1333C90, 16 bytes long.
 Data: < Q1&#193;            > 88 51 31 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021EC1333380, 16 bytes long.
 Data: <`Q1&#193;            > 60 51 31 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021EC13330B0, 16 bytes long.
 Data: <8Q1&#193;            > 38 51 31 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021EC1333C40, 16 bytes long.
 Data: < Q1&#193;            > 10 51 31 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021EC1332ED0, 16 bytes long.
 Data: <&#232;P1&#193;            > E8 50 31 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021EC132CA80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000021EC13339C0, 16 bytes long.
 Data: <&#192;P1&#193;            > C0 50 31 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021EC13150C0, 320 bytes long.
 Data: <&#192;93&#193;     &#202;2&#193;    > C0 39 33 C1 1E 02 00 00 80 CA 32 C1 1E 02 00 00 
{273} normal block at 0x0000021EC13338D0, 16 bytes long.
 Data: < ?3&#193;            > 90 3F 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021EC1333240, 16 bytes long.
 Data: <h?3&#193;            > 68 3F 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021EC132C360, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000021EC1333740, 16 bytes long.
 Data: <@?3&#193;            > 40 3F 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021EC132C180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000021EC1333920, 16 bytes long.
 Data: < >3&#193;            > 88 3E 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021EC13335B0, 16 bytes long.
 Data: <`>3&#193;            > 60 3E 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021EC13334C0, 16 bytes long.
 Data: <8>3&#193;            > 38 3E 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021EC1332E80, 16 bytes long.
 Data: < >3&#193;            > 10 3E 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021EC1333330, 16 bytes long.
 Data: <&#232;=3&#193;            > E8 3D 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021EC1333BF0, 16 bytes long.
 Data: <&#192;=3&#193;            > C0 3D 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021EC1333BA0, 16 bytes long.
 Data: <&#176;&#169;2&#193;            > B0 A9 32 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021EC132A9B0, 40 bytes long.
 Data: <&#160;;3&#193;    &#208;&#207;&#251;&#194;    > A0 3B 33 C1 1E 02 00 00 D0 CF FB C2 1E 02 00 00 
{259} normal block at 0x0000021EC1333B50, 16 bytes long.
 Data: <&#160;=3&#193;            > A0 3D 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021EC1333A60, 16 bytes long.
 Data: <x=3&#193;            > 78 3D 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021EC132C120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000021EC1333100, 16 bytes long.
 Data: <P=3&#193;            > 50 3D 33 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021EC1333D50, 992 bytes long.
 Data: < 13&#193;     &#193;2&#193;    > 00 31 33 C1 1E 02 00 00 20 C1 32 C1 1E 02 00 00 
{91} normal block at 0x0000021EC132C900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000021EC1325970, 16 bytes long.
 Data: < &#171;2&#193;            > 00 AB 32 C1 1E 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000021EC132AB00, 40 bytes long.
 Data: <pY2&#193;     &#201;2&#193;    > 70 59 32 C1 1E 02 00 00 00 C9 32 C1 1E 02 00 00 
{68} normal block at 0x0000021EC13262D0, 16 bytes long.
 Data: < &#234;&#249;\&#247;           > 80 EA F9 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021EC1325650, 16 bytes long.
 Data: <@&#233;&#249;\&#247;           > 40 E9 F9 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021EC1325EC0, 16 bytes long.
 Data: <&#248;W&#246;\&#247;           > F8 57 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021EC13260A0, 16 bytes long.
 Data: <&#216;W&#246;\&#247;           > D8 57 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021EC13263C0, 16 bytes long.
 Data: <P &#246;\&#247;           > 50 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021EC1325830, 16 bytes long.
 Data: <0 &#246;\&#247;           > 30 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021EC13256F0, 16 bytes long.
 Data: <&#224; &#246;\&#247;           > E0 02 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021EC1325BF0, 16 bytes long.
 Data: <  &#246;\&#247;           > 10 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021EC1325600, 16 bytes long.
 Data: <p &#246;\&#247;           > 70 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021EC1326050, 16 bytes long.
 Data: < &#192;&#244;\&#247;           > 18 C0 F4 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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