Task 38642660

Name shp2_A21_A07_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND3781_0
Workunit 31589338
Created 6 May 2026, 17:56:27 UTC
Sent 6 May 2026, 17:56:34 UTC
Report deadline 11 May 2026, 17:56:34 UTC
Received 10 May 2026, 4:04:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630176
Run time 1 days 2 hours 17 min 8 sec
CPU time 23 hours 35 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,146.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 924.01 MB
Peak swap size 7.18 GB
Peak disk usage 4.59 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:09:30 (37284): wrapper (7.9.26016): starting
02:09:30 (37284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
02:09:33 (37284): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:09:33 (37284): 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) : {3835820} normal block at 0x00000184650CEF00, 8 bytes long.
 Data: <  ;e    > 00 00 3B 65 84 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000018466C78410, 1080 bytes long.
 Data: <x               > 78 82 00 00 CD CD CD CD E8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000184650C6CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:13:12 (13204): wrapper (7.9.26016): starting
05:13:12 (13204): 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) : {3850499} normal block at 0x0000022029DDEF20, 8 bytes long.
 Data: <  **    > 00 00 2A 2A 20 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000002202B86E4D0, 1080 bytes long.
 Data: < ^              > 88 5E 00 00 CD CD CD CD A0 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022029DD2090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:50:13 (28872): wrapper (7.9.26016): starting
14:50:13 (28872): 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) : {3850499} normal block at 0x000001540372E490, 8 bytes long.
 Data: <    T   > 00 00 BB 03 54 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000001540371E010, 1080 bytes long.
 Data: < .              > A0 2E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000015403721B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:22:17 (30436): wrapper (7.9.26016): starting
15:22:17 (30436): 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
11:03:02 (30436): C:/Windows/system32/cmd.exe exited; CPU time 63776.453125
11:03:02 (30436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1337315594 bytes.
Dumping objects ->
{3850587} normal block at 0x00000218F148A610, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850576} normal block at 0x00000218F148A760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850565} normal block at 0x00000218F1489FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850554} normal block at 0x00000218F148A6F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850543} normal block at 0x00000218F148A1B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850512} normal block at 0x00000218F3099A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3850499} normal block at 0x00000218F145E8A0, 8 bytes long.
 Data: <  &#225;&#242;    > 00 00 E1 F2 18 02 00 00 
{3848650} normal block at 0x00000218F145DEF0, 8 bytes long.
 Data: < D &#243;    > 10 44 02 F3 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000218F1451F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000218F1452850, 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 0x00000218F1467200, 16 bytes long.
 Data: <XyF&#241;            > 58 79 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000218F1466E90, 16 bytes long.
 Data: <0yF&#241;            > 30 79 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000218F1460220, 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 0x00000218F1467340, 16 bytes long.
 Data: < yF&#241;            > 08 79 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000218F1466DF0, 16 bytes long.
 Data: <&#224;xF&#241;            > E0 78 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000218F1467020, 16 bytes long.
 Data: <&#184;xF&#241;            > B8 78 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000218F14674D0, 16 bytes long.
 Data: < xF&#241;            > 90 78 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000218F1464B00, 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 0x00000218F1466B20, 16 bytes long.
 Data: <&#200;&#189;D&#241;            > C8 BD 44 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000218F14601C0, 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 0x00000218F1466DA0, 16 bytes long.
 Data: <&#160;&#189;D&#241;            > A0 BD 44 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000218F1466CB0, 16 bytes long.
 Data: <x&#189;D&#241;            > 78 BD 44 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000218F1466E40, 16 bytes long.
 Data: <P&#189;D&#241;            > 50 BD 44 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000218F14668A0, 16 bytes long.
 Data: <(&#189;D&#241;            > 28 BD 44 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000218F1466670, 16 bytes long.
 Data: < &#189;D&#241;            > 00 BD 44 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000218F1466AD0, 16 bytes long.
 Data: <&#216;&#188;D&#241;            > D8 BC 44 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000218F14600A0, 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 0x00000218F1466D50, 16 bytes long.
 Data: <&#176;&#188;D&#241;            > B0 BC 44 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000218F144BCB0, 320 bytes long.
 Data: <PmF&#241;    &#160; F&#241;    > 50 6D 46 F1 18 02 00 00 A0 00 46 F1 18 02 00 00 
{279} normal block at 0x00000218F1466D00, 16 bytes long.
 Data: <pxF&#241;            > 70 78 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000218F1466990, 16 bytes long.
 Data: <HxF&#241;            > 48 78 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000218F1460B20, 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 0x00000218F1466C60, 16 bytes long.
 Data: < xF&#241;            > 20 78 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000218F1460F40, 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 0x00000218F1466850, 16 bytes long.
 Data: <hwF&#241;            > 68 77 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218F14671B0, 16 bytes long.
 Data: <@wF&#241;            > 40 77 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000218F1467160, 16 bytes long.
 Data: < wF&#241;            > 18 77 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000218F1467250, 16 bytes long.
 Data: <&#240;vF&#241;            > F0 76 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000218F1466710, 16 bytes long.
 Data: <&#200;vF&#241;            > C8 76 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000218F1466A30, 16 bytes long.
 Data: <&#160;vF&#241;            > A0 76 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000218F1466C10, 16 bytes long.
 Data: <&#176;PF&#241;            > B0 50 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000218F14650B0, 40 bytes long.
 Data: < lF&#241;    @&#154;	&#243;    > 10 6C 46 F1 18 02 00 00 40 9A 09 F3 18 02 00 00 
{265} normal block at 0x00000218F14668F0, 16 bytes long.
 Data: < vF&#241;            > 80 76 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000218F14669E0, 16 bytes long.
 Data: <XvF&#241;            > 58 76 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000218F1460160, 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 0x00000218F14675C0, 16 bytes long.
 Data: <0vF&#241;            > 30 76 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000218F1467630, 992 bytes long.
 Data: <&#192;uF&#241;    ` F&#241;    > C0 75 46 F1 18 02 00 00 60 01 46 F1 18 02 00 00 
{97} normal block at 0x00000218F1460700, 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 0x00000218F145E2B0, 16 bytes long.
 Data: <@PF&#241;            > 40 50 46 F1 18 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000218F1465040, 40 bytes long.
 Data: <&#176;&#226;E&#241;      F&#241;    > B0 E2 45 F1 18 02 00 00 00 07 46 F1 18 02 00 00 
{74} normal block at 0x00000218F145EA80, 16 bytes long.
 Data: < &#234; V&#246;           > 80 EA 7F 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000218F145E0D0, 16 bytes long.
 Data: <@&#233; V&#246;           > 40 E9 7F 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000218F145DE00, 16 bytes long.
 Data: <&#248;W|V&#246;           > F8 57 7C 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000218F145DF40, 16 bytes long.
 Data: <&#216;W|V&#246;           > D8 57 7C 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000218F145E7B0, 16 bytes long.
 Data: <P |V&#246;           > 50 04 7C 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000218F145E080, 16 bytes long.
 Data: <0 |V&#246;           > 30 04 7C 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000218F145DE50, 16 bytes long.
 Data: <&#224; |V&#246;           > E0 02 7C 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000218F145E990, 16 bytes long.
 Data: <  |V&#246;           > 10 04 7C 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000218F145E440, 16 bytes long.
 Data: <p |V&#246;           > 70 04 7C 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000218F145E8F0, 16 bytes long.
 Data: < &#192;zV&#246;           > 18 C0 7A 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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