Task 38615680

Name p38_2_A31_A33_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND6125_0
Workunit 31567976
Created 17 Apr 2026, 16:54:15 UTC
Sent 17 Apr 2026, 17:32:30 UTC
Report deadline 22 Apr 2026, 17:32:30 UTC
Received 18 Apr 2026, 13:25:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549473
Run time 4 hours 21 min 36 sec
CPU time 4 hours 16 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,456.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.35 MB
Peak swap size 3.73 GB
Peak disk usage 4.39 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
13:51:30 (24976): wrapper (7.9.26016): starting
13:51:30 (24976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
13:51:32 (24976): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:51:32 (24976): 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 'D:\ProgramData\boinc\slots\6\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 'D:\ProgramData\boinc\slots\6\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) : {3835449} normal block at 0x000001DEA731DCB0, 8 bytes long.
 Data: <  -     > 00 00 2D A7 DE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001DEA73FE8A0, 1080 bytes long.
 Data: < d              > 9C 64 00 00 CD CD CD CD B4 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DEA73111D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:31:24 (24020): wrapper (7.9.26016): starting
16:31:24 (24020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\boinc\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
20:48:10 (24020): C:/Windows/system32/cmd.exe exited; CPU time 15385.453125
20:48:10 (24020): 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: 278412912 bytes.
Dumping objects ->
{3850221} normal block at 0x00000172E583D730, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850210} normal block at 0x00000172E583DC70, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850199} normal block at 0x00000172E583DA40, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850188} normal block at 0x00000172E583D6C0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850177} normal block at 0x00000172E3CC43E0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3850146} normal block at 0x00000172E588A1C0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850135} normal block at 0x00000172E3D1E450, 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) : {3850132} normal block at 0x00000172E3CBDE60, 8 bytes long.
 Data: <  &#199;&#227;r   > 00 00 C7 E3 72 01 00 00 
{3849369} normal block at 0x00000172E3D1DD00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848646} normal block at 0x00000172E3CBDD70, 8 bytes long.
 Data: < Y&#204;&#227;r   > 00 59 CC E3 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000172E3CB24A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000172E3CAF880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000172E3CC6BE0, 16 bytes long.
 Data: <Xq&#204;&#227;r           > 58 71 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000172E3CC6D20, 16 bytes long.
 Data: <0q&#204;&#227;r           > 30 71 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000172E3CBFEA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000172E3CC66E0, 16 bytes long.
 Data: < q&#204;&#227;r           > 08 71 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000172E3CC6910, 16 bytes long.
 Data: <&#224;p&#204;&#227;r           > E0 70 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000172E3CC6500, 16 bytes long.
 Data: <&#184;p&#204;&#227;r           > B8 70 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000172E3CC6A00, 16 bytes long.
 Data: < p&#204;&#227;r           > 90 70 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000172E3CC4920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000172E3CC64B0, 16 bytes long.
 Data: <&#168; &#203;&#227;r           > A8 1A CB E3 72 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000172E3CBFD20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000172E3CC6B40, 16 bytes long.
 Data: <  &#203;&#227;r           > 80 1A CB E3 72 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000172E3CC6190, 16 bytes long.
 Data: <X &#203;&#227;r           > 58 1A CB E3 72 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000172E3CC60F0, 16 bytes long.
 Data: <0 &#203;&#227;r           > 30 1A CB E3 72 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000172E3CC6D70, 16 bytes long.
 Data: <  &#203;&#227;r           > 08 1A CB E3 72 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000172E3CC6230, 16 bytes long.
 Data: <&#224; &#203;&#227;r           > E0 19 CB E3 72 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000172E3CC6280, 16 bytes long.
 Data: <&#184; &#203;&#227;r           > B8 19 CB E3 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000172E3CBFF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000172E3CC6C80, 16 bytes long.
 Data: <  &#203;&#227;r           > 90 19 CB E3 72 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000172E3CB1990, 320 bytes long.
 Data: < l&#204;&#227;r    &#255;&#203;&#227;r   > 80 6C CC E3 72 01 00 00 00 FF CB E3 72 01 00 00 
{277} normal block at 0x00000172E3CC5E70, 16 bytes long.
 Data: <pp&#204;&#227;r           > 70 70 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000172E3CC69B0, 16 bytes long.
 Data: <Hp&#204;&#227;r           > 48 70 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000172E3CC0740, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000172E3CC6870, 16 bytes long.
 Data: < p&#204;&#227;r           > 20 70 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000172E3CBFA20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000172E3CC6640, 16 bytes long.
 Data: <ho&#204;&#227;r           > 68 6F CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000172E3CC6370, 16 bytes long.
 Data: <@o&#204;&#227;r           > 40 6F CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000172E3CC67D0, 16 bytes long.
 Data: < o&#204;&#227;r           > 18 6F CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000172E3CC61E0, 16 bytes long.
 Data: <&#240;n&#204;&#227;r           > F0 6E CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000172E3CC65F0, 16 bytes long.
 Data: <&#200;n&#204;&#227;r           > C8 6E CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000172E3CC60A0, 16 bytes long.
 Data: <&#160;n&#204;&#227;r           > A0 6E CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000172E3CC6460, 16 bytes long.
 Data: <`G&#204;&#227;r           > 60 47 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000172E3CC4760, 40 bytes long.
 Data: <`d&#204;&#227;r   &#192;&#161; &#229;r   > 60 64 CC E3 72 01 00 00 C0 A1 88 E5 72 01 00 00 
{263} normal block at 0x00000172E3CC6C30, 16 bytes long.
 Data: < n&#204;&#227;r           > 80 6E CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000172E3CC6410, 16 bytes long.
 Data: <Xn&#204;&#227;r           > 58 6E CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000172E3CBFB40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000172E3CC6AF0, 16 bytes long.
 Data: <0n&#204;&#227;r           > 30 6E CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000172E3CC6E30, 992 bytes long.
 Data: <&#240;j&#204;&#227;r   @&#251;&#203;&#227;r   > F0 6A CC E3 72 01 00 00 40 FB CB E3 72 01 00 00 
{95} normal block at 0x00000172E3CC00E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000172E3CBDC30, 16 bytes long.
 Data: <PD&#204;&#227;r           > 50 44 CC E3 72 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000172E3CC4450, 40 bytes long.
 Data: <0&#220;&#203;&#227;r   &#224; &#204;&#227;r   > 30 DC CB E3 72 01 00 00 E0 00 CC E3 72 01 00 00 
{72} normal block at 0x00000172E3CBE130, 16 bytes long.
 Data: < &#234;&#156;&#171;&#247;           > 80 EA 9C AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000172E3CBD730, 16 bytes long.
 Data: <@&#233;&#156;&#171;&#247;           > 40 E9 9C AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000172E3CBDA50, 16 bytes long.
 Data: <&#248;W &#171;&#247;           > F8 57 99 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000172E3CBDA00, 16 bytes long.
 Data: <&#216;W &#171;&#247;           > D8 57 99 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000172E3CBDF50, 16 bytes long.
 Data: <P  &#171;&#247;           > 50 04 99 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000172E3CBDB40, 16 bytes long.
 Data: <0  &#171;&#247;           > 30 04 99 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000172E3CBE310, 16 bytes long.
 Data: <&#224;  &#171;&#247;           > E0 02 99 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000172E3CBDBE0, 16 bytes long.
 Data: <   &#171;&#247;           > 10 04 99 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000172E3CBD9B0, 16 bytes long.
 Data: <p  &#171;&#247;           > 70 04 99 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000172E3CBE1D0, 16 bytes long.
 Data: < &#192;&#151;&#171;&#247;           > 18 C0 97 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra