Task 38621270

Name hif2a_A39_A30_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND1586_0
Workunit 31572158
Created 20 Apr 2026, 8:38:27 UTC
Sent 20 Apr 2026, 8:38:31 UTC
Report deadline 25 Apr 2026, 8:38:31 UTC
Received 20 Apr 2026, 16:26:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 3 hours 18 min 22 sec
CPU time 3 hours 18 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,037.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.41 MB
Peak swap size 12.70 GB
Peak disk usage 4.32 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:43:51 (10016): wrapper (7.9.26016): starting
11:43:51 (10016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
11:43:52 (10016): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:43:52 (10016): 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) : {3835561} normal block at 0x00000266A5B09FA0, 8 bytes long.
 Data: <    f   > 00 00 AA A5 66 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x00000266A779E640, 1080 bytes long.
 Data: <\               > 5C 1B 00 00 CD CD CD CD BC 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000266A5B01840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:20:45 (26996): wrapper (7.9.26016): starting
17:20:45 (26996): 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) : {3850244} normal block at 0x0000025690D3A170, 8 bytes long.
 Data: <    V   > 00 00 1F 91 56 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x000002569291E600, 1080 bytes long.
 Data: <h}              > 68 7D 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000025690D319B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:38:09 (30648): wrapper (7.9.26016): starting
18:38:09 (30648): 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
19:26:04 (30648): C:/Windows/system32/cmd.exe exited; CPU time 2920.875000
19:26:04 (30648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 54955706 bytes.
Dumping objects ->
{3850333} normal block at 0x000001F90AAEE540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850322} normal block at 0x000001F90AAEE000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850311} normal block at 0x000001F90AAEDA50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850300} normal block at 0x000001F90AAED7B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850289} normal block at 0x000001F908D057C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850258} normal block at 0x000001F90AB3B300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850247} normal block at 0x000001F908D5EB30, 140 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) : {3850244} normal block at 0x000001F908CF94F0, 8 bytes long.
 Data: <  <	&#249;   > 00 00 3C 09 F9 01 00 00 
{3849421} normal block at 0x000001F908D5E7F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848656} normal block at 0x000001F908CF96D0, 8 bytes long.
 Data: < &#230;&#164; &#249;   > 00 E6 A4 0A F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001F908CF19B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001F908CF2810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001F908D06A50, 16 bytes long.
 Data: < q&#208; &#249;           > 08 71 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F908D06A00, 16 bytes long.
 Data: <&#224;p&#208; &#249;           > E0 70 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F908D001A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001F908D062D0, 16 bytes long.
 Data: <&#184;p&#208; &#249;           > B8 70 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F908D06050, 16 bytes long.
 Data: < p&#208; &#249;           > 90 70 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F908D06280, 16 bytes long.
 Data: <hp&#208; &#249;           > 68 70 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F908D069B0, 16 bytes long.
 Data: <@p&#208; &#249;           > 40 70 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F908D05360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001F908D06820, 16 bytes long.
 Data: <&#248; &#208; &#249;           > F8 17 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F908D00680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001F908D05F10, 16 bytes long.
 Data: <&#208; &#208; &#249;           > D0 17 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F908D06AF0, 16 bytes long.
 Data: <&#168; &#208; &#249;           > A8 17 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F908D06C80, 16 bytes long.
 Data: <  &#208; &#249;           > 80 17 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F908D067D0, 16 bytes long.
 Data: <X &#208; &#249;           > 58 17 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F908D05FB0, 16 bytes long.
 Data: <0 &#208; &#249;           > 30 17 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F908D06BE0, 16 bytes long.
 Data: <  &#208; &#249;           > 08 17 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F908CFFDE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001F908D06410, 16 bytes long.
 Data: <&#224; &#208; &#249;           > E0 16 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F908D016E0, 320 bytes long.
 Data: < d&#208; &#249;   &#224;&#253;&#207; &#249;   > 10 64 D0 08 F9 01 00 00 E0 FD CF 08 F9 01 00 00 
{282} normal block at 0x000001F908D05F60, 16 bytes long.
 Data: < p&#208; &#249;           > 20 70 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F908D06780, 16 bytes long.
 Data: <&#248;o&#208; &#249;           > F8 6F D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F908CFFBA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001F908D06C30, 16 bytes long.
 Data: <&#208;o&#208; &#249;           > D0 6F D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F908D00740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001F908D05EC0, 16 bytes long.
 Data: < o&#208; &#249;           > 18 6F D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F908D06D20, 16 bytes long.
 Data: <&#240;n&#208; &#249;           > F0 6E D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F908D05E70, 16 bytes long.
 Data: <&#200;n&#208; &#249;           > C8 6E D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F908D06730, 16 bytes long.
 Data: <&#160;n&#208; &#249;           > A0 6E D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F908D064B0, 16 bytes long.
 Data: <xn&#208; &#249;           > 78 6E D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F908D066E0, 16 bytes long.
 Data: <Pn&#208; &#249;           > 50 6E D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F908D06D70, 16 bytes long.
 Data: < Y&#208; &#249;           > 10 59 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F908D05910, 40 bytes long.
 Data: <pm&#208; &#249;    &#179;&#179; &#249;   > 70 6D D0 08 F9 01 00 00 00 B3 B3 0A F9 01 00 00 
{268} normal block at 0x000001F908D060F0, 16 bytes long.
 Data: <0n&#208; &#249;           > 30 6E D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F908D06230, 16 bytes long.
 Data: < n&#208; &#249;           > 08 6E D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F908D005C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001F908D06550, 16 bytes long.
 Data: <&#224;m&#208; &#249;           > E0 6D D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F908D06DE0, 992 bytes long.
 Data: <Pe&#208; &#249;   &#192; &#208; &#249;   > 50 65 D0 08 F9 01 00 00 C0 05 D0 08 F9 01 00 00 
{100} normal block at 0x000001F908CFFD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001F908CF9900, 16 bytes long.
 Data: <&#240;R&#208; &#249;           > F0 52 D0 08 F9 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001F908D052F0, 40 bytes long.
 Data: <  &#207; &#249;    &#253;&#207; &#249;   > 00 99 CF 08 F9 01 00 00 80 FD CF 08 F9 01 00 00 
{77} normal block at 0x000001F908CF9630, 16 bytes long.
 Data: < &#234;&#197;+&#247;           > 80 EA C5 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001F908CFA3F0, 16 bytes long.
 Data: <@&#233;&#197;+&#247;           > 40 E9 C5 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001F908CF95E0, 16 bytes long.
 Data: <&#248;W&#194;+&#247;           > F8 57 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F908CFA300, 16 bytes long.
 Data: <&#216;W&#194;+&#247;           > D8 57 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F908CFA0D0, 16 bytes long.
 Data: <P &#194;+&#247;           > 50 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F908CFA350, 16 bytes long.
 Data: <0 &#194;+&#247;           > 30 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F908CFA080, 16 bytes long.
 Data: <&#224; &#194;+&#247;           > E0 02 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F908CF9DB0, 16 bytes long.
 Data: <  &#194;+&#247;           > 10 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F908CF9680, 16 bytes long.
 Data: <p &#194;+&#247;           > 70 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F908CF9C70, 16 bytes long.
 Data: < &#192;&#192;+&#247;           > 18 C0 C0 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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