Task 38635961

Name shp2_A12_A02_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND0705_1
Workunit 31583833
Created 28 Apr 2026, 20:59:37 UTC
Sent 28 Apr 2026, 20:59:49 UTC
Report deadline 3 May 2026, 20:59:49 UTC
Received 29 Apr 2026, 16:14:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 561721
Run time 8 hours 34 min 1 sec
CPU time 8 hours 34 min 1 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 897.23 MB
Peak swap size 17.83 GB
Peak disk usage 4.24 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
23:02:05 (5872): wrapper (7.9.26016): starting
23:02:05 (5872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
23:02:07 (5872): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:02:07 (5872): 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\2\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\2\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 0x0000022FA6488DE0, 8 bytes long.
 Data: <  @ /   > 00 00 40 A6 2F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000022FA83E36A0, 1080 bytes long.
 Data: < O              > AC 4F 00 00 CD CD CD CD EC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022FA64942D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:07:36 (6012): wrapper (7.9.26016): starting
10:07:36 (6012): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
18:12:37 (6012): C:/Windows/system32/cmd.exe exited; CPU time 30841.515625
18:12:37 (6012): 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: 518982418 bytes.
Dumping objects ->
{3850311} normal block at 0x00000163EE6F8680, 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 0x00000163EE6F85A0, 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 0x00000163EE6F8FB0, 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 0x00000163EE6F8610, 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 0x00000163EE6F8ED0, 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 0x00000163F05DDDF0, 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 0x00000163F063F970, 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 0x00000163EE6C8FB0, 8 bytes long.
 Data: <  e&#238;c   > 00 00 65 EE 63 01 00 00 
{3849402} normal block at 0x00000163F063FE40, 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 0x00000163EE6C90A0, 8 bytes long.
 Data: <P&#166;c&#240;c   > 50 A6 63 F0 63 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000163EE6D3CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000163EE6CF170, 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 0x00000163EE6D51C0, 16 bytes long.
 Data: < _m&#238;c           > 08 5F 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000163EE6D4C70, 16 bytes long.
 Data: <&#224;^m&#238;c           > E0 5E 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000163EE6CDC70, 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 0x00000163EE6D4F90, 16 bytes long.
 Data: <&#184;^m&#238;c           > B8 5E 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000163EE6D4C20, 16 bytes long.
 Data: < ^m&#238;c           > 90 5E 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000163EE6D57B0, 16 bytes long.
 Data: <h^m&#238;c           > 68 5E 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000163EE6D5670, 16 bytes long.
 Data: <@^m&#238;c           > 40 5E 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000163EE6CF4C0, 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 0x00000163EE6D4FE0, 16 bytes long.
 Data: < &#241;l&#238;c           > 08 F1 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000163EE6CE270, 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 0x00000163EE6D5580, 16 bytes long.
 Data: <&#224;&#240;l&#238;c           > E0 F0 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000163EE6D5530, 16 bytes long.
 Data: <&#184;&#240;l&#238;c           > B8 F0 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000163EE6D5B20, 16 bytes long.
 Data: < &#240;l&#238;c           > 90 F0 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000163EE6D5490, 16 bytes long.
 Data: <h&#240;l&#238;c           > 68 F0 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000163EE6D59E0, 16 bytes long.
 Data: <@&#240;l&#238;c           > 40 F0 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000163EE6D56C0, 16 bytes long.
 Data: < &#240;l&#238;c           > 18 F0 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000163EE6CE6F0, 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 0x00000163EE6D5440, 16 bytes long.
 Data: <&#240;&#239;l&#238;c           > F0 EF 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000163EE6CEFF0, 320 bytes long.
 Data: <@Tm&#238;c   &#240;&#230;l&#238;c   > 40 54 6D EE 63 01 00 00 F0 E6 6C EE 63 01 00 00 
{279} normal block at 0x00000163EE6D4F40, 16 bytes long.
 Data: < ^m&#238;c           > 20 5E 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000163EE6D53F0, 16 bytes long.
 Data: <&#248;]m&#238;c           > F8 5D 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000163EE6CDEB0, 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 0x00000163EE6D4D10, 16 bytes long.
 Data: <&#208;]m&#238;c           > D0 5D 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000163EE6CEAB0, 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 0x00000163EE6D5940, 16 bytes long.
 Data: < ]m&#238;c           > 18 5D 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000163EE6D4E50, 16 bytes long.
 Data: <&#240;\m&#238;c           > F0 5C 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000163EE6D58A0, 16 bytes long.
 Data: <&#200;\m&#238;c           > C8 5C 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000163EE6D53A0, 16 bytes long.
 Data: <&#160;\m&#238;c           > A0 5C 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000163EE6D5620, 16 bytes long.
 Data: <x\m&#238;c           > 78 5C 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000163EE6D5B70, 16 bytes long.
 Data: <P\m&#238;c           > 50 5C 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000163EE6D5AD0, 16 bytes long.
 Data: <P&#251;l&#238;c           > 50 FB 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000163EE6CFB50, 40 bytes long.
 Data: <&#208;Zm&#238;c   &#240;&#221;]&#240;c   > D0 5A 6D EE 63 01 00 00 F0 DD 5D F0 63 01 00 00 
{265} normal block at 0x00000163EE6D5990, 16 bytes long.
 Data: <0\m&#238;c           > 30 5C 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000163EE6D5760, 16 bytes long.
 Data: < \m&#238;c           > 08 5C 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000163EE6CE1B0, 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 0x00000163EE6D58F0, 16 bytes long.
 Data: <&#224;[m&#238;c           > E0 5B 6D EE 63 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000163EE6D5BE0, 992 bytes long.
 Data: <&#240;Xm&#238;c   &#176;&#225;l&#238;c   > F0 58 6D EE 63 01 00 00 B0 E1 6C EE 63 01 00 00 
{97} normal block at 0x00000163EE6CE2D0, 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 0x00000163EE6C9B40, 16 bytes long.
 Data: < &#246;l&#238;c           > 10 F6 6C EE 63 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000163EE6CF610, 40 bytes long.
 Data: <@&#155;l&#238;c   &#208;&#226;l&#238;c   > 40 9B 6C EE 63 01 00 00 D0 E2 6C EE 63 01 00 00 
{74} normal block at 0x00000163EE6C9780, 16 bytes long.
 Data: < &#234;&#190;@&#246;           > 80 EA BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000163EE6C91E0, 16 bytes long.
 Data: <@&#233;&#190;@&#246;           > 40 E9 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000163EE6C9A50, 16 bytes long.
 Data: <&#248;W&#187;@&#246;           > F8 57 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000163EE6C9BE0, 16 bytes long.
 Data: <&#216;W&#187;@&#246;           > D8 57 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000163EE6C8F60, 16 bytes long.
 Data: <P &#187;@&#246;           > 50 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000163EE6C8EC0, 16 bytes long.
 Data: <0 &#187;@&#246;           > 30 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000163EE6C9960, 16 bytes long.
 Data: <&#224; &#187;@&#246;           > E0 02 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000163EE6C9910, 16 bytes long.
 Data: <  &#187;@&#246;           > 10 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000163EE6C92D0, 16 bytes long.
 Data: <p &#187;@&#246;           > 70 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000163EE6C9C80, 16 bytes long.
 Data: < &#192;&#185;@&#246;           > 18 C0 B9 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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