Task 38639291

Name shp2_A18_A04_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND9438_0
Workunit 31586889
Created 30 Apr 2026, 17:08:16 UTC
Sent 30 Apr 2026, 17:08:27 UTC
Report deadline 5 May 2026, 17:08:27 UTC
Received 1 May 2026, 15:39:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 561721
Run time 8 hours 52 min 38 sec
CPU time 8 hours 52 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,148.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 906.24 MB
Peak swap size 17.84 GB
Peak disk usage 4.58 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
19:11:27 (2112): wrapper (7.9.26016): starting
19:11:27 (2112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
19:11:30 (2112): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:11:30 (2112): 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\9\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\9\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) : {3835539} normal block at 0x0000016830037F90, 8 bytes long.
 Data: <   0h   > 00 00 00 30 68 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000016831F42790, 1080 bytes long.
 Data: <d7      H       > 64 37 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000016830043360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:19:59 (21180): wrapper (7.9.26016): starting
09:19:59 (21180): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:37:27 (21180): C:/Windows/system32/cmd.exe exited; CPU time 31952.593750
17:37:27 (21180): 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: 504224350 bytes.
Dumping objects ->
{3850311} normal block at 0x0000020AF4076E20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850300} normal block at 0x0000020AF4076DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850289} normal block at 0x0000020AF4076BF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850278} normal block at 0x0000020AF4076870, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850267} normal block at 0x0000020AF4077520, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850236} normal block at 0x0000020AF5F0C790, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850225} normal block at 0x0000020AF5F6E510, 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) : {3850222} normal block at 0x0000020AF4046360, 8 bytes long.
 Data: <  &#250;&#243;    > 00 00 FA F3 0A 02 00 00 
{3849402} normal block at 0x0000020AF5F6E7D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848650} normal block at 0x0000020AF4046E00, 8 bytes long.
 Data: < D &#246;    > 90 44 02 F6 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020AF40521D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020AF4035E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000020AF4053260, 16 bytes long.
 Data: <xD &#244;            > 78 44 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020AF4053AD0, 16 bytes long.
 Data: <PD &#244;            > 50 44 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020AF404BC80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000020AF4053A80, 16 bytes long.
 Data: <(D &#244;            > 28 44 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020AF4053530, 16 bytes long.
 Data: < D &#244;            > 00 44 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020AF40539E0, 16 bytes long.
 Data: <&#216;C &#244;            > D8 43 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020AF40538F0, 16 bytes long.
 Data: <&#176;C &#244;            > B0 43 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020AF404CCD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000020AF4053490, 16 bytes long.
 Data: <&#168;] &#244;            > A8 5D 03 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020AF404B320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000020AF4053850, 16 bytes long.
 Data: < ] &#244;            > 80 5D 03 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020AF40531C0, 16 bytes long.
 Data: <X] &#244;            > 58 5D 03 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020AF4053210, 16 bytes long.
 Data: <0] &#244;            > 30 5D 03 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020AF4053440, 16 bytes long.
 Data: < ] &#244;            > 08 5D 03 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020AF40530D0, 16 bytes long.
 Data: <&#224;\ &#244;            > E0 5C 03 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020AF40533A0, 16 bytes long.
 Data: <&#184;\ &#244;            > B8 5C 03 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020AF404BBC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000020AF4053710, 16 bytes long.
 Data: < \ &#244;            > 90 5C 03 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020AF4035C90, 320 bytes long.
 Data: < 7 &#244;    &#192;&#187; &#244;    > 10 37 05 F4 0A 02 00 00 C0 BB 04 F4 0A 02 00 00 
{279} normal block at 0x0000020AF40534E0, 16 bytes long.
 Data: < C &#244;            > 90 43 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020AF4053620, 16 bytes long.
 Data: <hC &#244;            > 68 43 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020AF404BB60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000020AF4053080, 16 bytes long.
 Data: <@C &#244;            > 40 43 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020AF404BA40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000020AF4053F30, 16 bytes long.
 Data: < B &#244;            > 88 42 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020AF40538A0, 16 bytes long.
 Data: <`B &#244;            > 60 42 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020AF4053350, 16 bytes long.
 Data: <8B &#244;            > 38 42 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020AF4053D50, 16 bytes long.
 Data: < B &#244;            > 10 42 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020AF4053D00, 16 bytes long.
 Data: <&#232;A &#244;            > E8 41 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020AF4053670, 16 bytes long.
 Data: <&#192;A &#244;            > C0 41 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020AF4053170, 16 bytes long.
 Data: < &#203; &#244;            > 80 CB 04 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020AF404CB80, 40 bytes long.
 Data: <p1 &#244;     &#199;&#240;&#245;    > 70 31 05 F4 0A 02 00 00 90 C7 F0 F5 0A 02 00 00 
{265} normal block at 0x0000020AF4053300, 16 bytes long.
 Data: <&#160;A &#244;            > A0 41 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020AF4053C10, 16 bytes long.
 Data: <xA &#244;            > 78 41 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020AF404B8C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000020AF40533F0, 16 bytes long.
 Data: <PA &#244;            > 50 41 05 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020AF4054150, 992 bytes long.
 Data: <&#240;3 &#244;    &#192;&#184; &#244;    > F0 33 05 F4 0A 02 00 00 C0 B8 04 F4 0A 02 00 00 
{97} normal block at 0x0000020AF404B920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000020AF4046400, 16 bytes long.
 Data: <p&#200; &#244;            > 70 C8 04 F4 0A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000020AF404C870, 40 bytes long.
 Data: < d &#244;     &#185; &#244;    > 00 64 04 F4 0A 02 00 00 20 B9 04 F4 0A 02 00 00 
{74} normal block at 0x0000020AF40469F0, 16 bytes long.
 Data: < &#234;&#150;&#139;&#246;           > 80 EA 96 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020AF4046FE0, 16 bytes long.
 Data: <@&#233;&#150;&#139;&#246;           > 40 E9 96 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020AF4046C70, 16 bytes long.
 Data: <&#248;W&#147;&#139;&#246;           > F8 57 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020AF4046F40, 16 bytes long.
 Data: <&#216;W&#147;&#139;&#246;           > D8 57 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020AF4046F90, 16 bytes long.
 Data: <P &#147;&#139;&#246;           > 50 04 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020AF4046C20, 16 bytes long.
 Data: <0 &#147;&#139;&#246;           > 30 04 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020AF4046810, 16 bytes long.
 Data: <&#224; &#147;&#139;&#246;           > E0 02 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020AF4046770, 16 bytes long.
 Data: <  &#147;&#139;&#246;           > 10 04 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020AF40470D0, 16 bytes long.
 Data: <p &#147;&#139;&#246;           > 70 04 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020AF40467C0, 16 bytes long.
 Data: < &#192;&#145;&#139;&#246;           > 18 C0 91 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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