Task 38619280

Name p38_2_A31_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND9156_0
Workunit 31570660
Created 18 Apr 2026, 20:25:15 UTC
Sent 18 Apr 2026, 20:25:29 UTC
Report deadline 23 Apr 2026, 20:25:29 UTC
Received 20 Apr 2026, 10:19:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646677
Run time 5 hours 41 min 28 sec
CPU time 5 hours 41 min 28 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 678.54 MB
Peak swap size 12.99 GB
Peak disk usage 4.47 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:24:36 (8324): wrapper (7.9.26016): starting
23:24:36 (8324): 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
23:24:38 (8324): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:24:38 (8324): 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 0x00000243E2565FB0, 8 bytes long.
 Data: <    C   > 00 00 EC E3 43 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000243E406E480, 1080 bytes long.
 Data: < &              > 80 26 00 00 CD CD CD CD 20 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000243E2571F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:25:32 (14068): wrapper (7.9.26016): starting
22:25:32 (14068): 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
23:49:27 (14068): C:/Windows/system32/cmd.exe exited; CPU time 5189.875000
23:49:27 (14068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 64782826 bytes.
Dumping objects ->
{3850052} normal block at 0x000001C30D2608B0, 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 0x000001C30D261640, 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 0x000001C30D260D10, 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 0x000001C30D260ED0, 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 0x000001C30D260BC0, 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 0x000001C30D30C7C0, 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 0x000001C30B57EB70, 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 0x000001C30B575850, 8 bytes long.
 Data: <  P &#195;   > 00 00 50 0B C3 01 00 00 
{3849299} normal block at 0x000001C30B57EA40, 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 0x000001C30B575D50, 8 bytes long.
 Data: <&#240;&#190;4 &#195;   > F0 BE 34 0D C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C30B581E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C30B56B180, 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 0x000001C30B583550, 16 bytes long.
 Data: <x?X &#195;           > 78 3F 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C30B5837D0, 16 bytes long.
 Data: <P?X &#195;           > 50 3F 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C30B57C500, 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 0x000001C30B583AF0, 16 bytes long.
 Data: <(?X &#195;           > 28 3F 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C30B5838C0, 16 bytes long.
 Data: < ?X &#195;           > 00 3F 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C30B583000, 16 bytes long.
 Data: <&#216;>X &#195;           > D8 3E 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C30B583870, 16 bytes long.
 Data: <&#176;>X &#195;           > B0 3E 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C30B57A610, 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 0x000001C30B5836E0, 16 bytes long.
 Data: <&#216;QV &#195;           > D8 51 56 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C30B57C080, 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 0x000001C30B582FB0, 16 bytes long.
 Data: <&#176;QV &#195;           > B0 51 56 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C30B583640, 16 bytes long.
 Data: < QV &#195;           > 88 51 56 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C30B5835F0, 16 bytes long.
 Data: <`QV &#195;           > 60 51 56 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C30B583AA0, 16 bytes long.
 Data: <8QV &#195;           > 38 51 56 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C30B583140, 16 bytes long.
 Data: < QV &#195;           > 10 51 56 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C30B5833C0, 16 bytes long.
 Data: <&#232;PV &#195;           > E8 50 56 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C30B57C380, 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 0x000001C30B582F60, 16 bytes long.
 Data: <&#192;PV &#195;           > C0 50 56 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C30B5650C0, 320 bytes long.
 Data: <`/X &#195;    &#195;W &#195;   > 60 2F 58 0B C3 01 00 00 80 C3 57 0B C3 01 00 00 
{273} normal block at 0x000001C30B5835A0, 16 bytes long.
 Data: < >X &#195;           > 90 3E 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C30B583BE0, 16 bytes long.
 Data: <h>X &#195;           > 68 3E 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C30B57C980, 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 0x000001C30B583780, 16 bytes long.
 Data: <@>X &#195;           > 40 3E 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C30B57C200, 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 0x000001C30B582F10, 16 bytes long.
 Data: < =X &#195;           > 88 3D 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C30B582CE0, 16 bytes long.
 Data: <`=X &#195;           > 60 3D 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C30B583A50, 16 bytes long.
 Data: <8=X &#195;           > 38 3D 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C30B583370, 16 bytes long.
 Data: < =X &#195;           > 10 3D 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C30B583460, 16 bytes long.
 Data: <&#232;<X &#195;           > E8 3C 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C30B583820, 16 bytes long.
 Data: <&#192;<X &#195;           > C0 3C 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C30B583280, 16 bytes long.
 Data: <`&#167;W &#195;           > 60 A7 57 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C30B57A760, 40 bytes long.
 Data: < 2X &#195;   &#192;&#199;0 &#195;   > 80 32 58 0B C3 01 00 00 C0 C7 30 0D C3 01 00 00 
{259} normal block at 0x000001C30B5830A0, 16 bytes long.
 Data: <&#160;<X &#195;           > A0 3C 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C30B582E20, 16 bytes long.
 Data: <x<X &#195;           > 78 3C 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C30B57C4A0, 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 0x000001C30B583730, 16 bytes long.
 Data: <P<X &#195;           > 50 3C 58 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C30B583C50, 992 bytes long.
 Data: <07X &#195;   &#160;&#196;W &#195;   > 30 37 58 0B C3 01 00 00 A0 C4 57 0B C3 01 00 00 
{91} normal block at 0x000001C30B57C3E0, 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 0x000001C30B575F80, 16 bytes long.
 Data: < &#169;W &#195;           > 20 A9 57 0B C3 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C30B57A920, 40 bytes long.
 Data: < _W &#195;   &#224;&#195;W &#195;   > 80 5F 57 0B C3 01 00 00 E0 C3 57 0B C3 01 00 00 
{68} normal block at 0x000001C30B576020, 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 0x000001C30B575E90, 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 0x000001C30B5755D0, 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 0x000001C30B575E40, 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 0x000001C30B5758F0, 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 0x000001C30B575C10, 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 0x000001C30B575990, 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 0x000001C30B575F30, 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 0x000001C30B575BC0, 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 0x000001C30B575EE0, 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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