Task 38600434

Name BACE_A21_A30_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND9559_0
Workunit 31555161
Created 9 Apr 2026, 3:36:01 UTC
Sent 9 Apr 2026, 3:36:06 UTC
Report deadline 14 Apr 2026, 3:36:06 UTC
Received 10 Apr 2026, 11:04:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597315
Run time 7 hours 5 min 37 sec
CPU time 6 hours 25 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,415.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.91 MB
Peak swap size 5.27 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:00:32 (8140): wrapper (7.9.26016): starting
02:00:32 (8140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A30_0.pdb
QB_A21_A30_0.xml
QB_A21_A30.inpcrd
QB_A21_A30_input.yaml
QB_A21_A30.pdb
QB_A21_A30.prmtop
QB_A21_A30_sys.xml
run.bat
run.sh
02:00:33 (8140): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:00:33 (8140): 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) : {3835208} normal block at 0x00000173218EDDD0, 8 bytes long.
 Data: <   !s   > 00 00 8C 21 73 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000173218DD850, 1080 bytes long.
 Data: < 0              > CC 30 00 00 CD CD CD CD C0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000173218E1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:35:52 (2084): wrapper (7.9.26016): starting
18:35:52 (2084): 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) : {1553} normal block at 0x000002724D775CB0, 8 bytes long.
 Data: <   Mr   > 00 00 B8 4D 72 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002724D776B90, 1080 bytes long.
 Data: <                > C4 12 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
21:41:06 (18796): wrapper (7.9.26016): starting
21:41:06 (18796): 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) : {1553} normal block at 0x000002CBE2295CB0, 8 bytes long.
 Data: <  p     > 00 00 70 E2 CB 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002CBE2296B90, 1080 bytes long.
 Data: <                > A0 16 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
Object dump complete.
23:25:04 (4240): wrapper (7.9.26016): starting
23:25:04 (4240): 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) : {1553} normal block at 0x000002419F1258A0, 8 bytes long.
 Data: <  V A   > 00 00 56 9F 41 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002419F126B90, 1080 bytes long.
 Data: < I              > E4 49 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
01:35:09 (18856): wrapper (7.9.26016): starting
01:35:09 (18856): 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) : {1553} normal block at 0x00000205328159E0, 8 bytes long.
 Data: <   2    > 00 00 DB 32 05 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000020532816B90, 1080 bytes long.
 Data: <T*              > 54 2A 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
05:22:03 (3812): wrapper (7.9.26016): starting
05:22:03 (3812): 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) : {1553} normal block at 0x0000025836F86480, 8 bytes long.
 Data: <  (7X   > 00 00 28 37 58 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000025836F86B90, 1080 bytes long.
 Data: <,R              > 2C 52 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
07:02:54 (21276): wrapper (7.9.26016): starting
07:02:54 (21276): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:03:59 (21276): C:/Windows/system32/cmd.exe exited; CPU time 36.796875
07:03:59 (21276): 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: 927644 bytes.
Dumping objects ->
{1642} normal block at 0x0000026F26D95080, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1631} normal block at 0x0000026F26D95470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1620} normal block at 0x0000026F26D94F30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1609} normal block at 0x0000026F26D95390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1598} normal block at 0x0000026F26D95400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1567} normal block at 0x0000026F26D808D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1556} normal block at 0x0000026F26D90BA0, 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) : {1553} normal block at 0x0000026F26D96700, 8 bytes long.
 Data: <   'o   > 00 00 20 27 6F 02 00 00 
{923} normal block at 0x0000026F26D7D3B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x0000026F26D957B0, 8 bytes long.
 Data: < k &o   > 90 6B D9 26 6F 02 00 00 
{297} normal block at 0x0000026F26D81B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000026F26D958F0, 16 bytes long.
 Data: < j &o           > 98 6A D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026F26D95990, 16 bytes long.
 Data: <pj &o           > 70 6A D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026F26D91780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000026F26D95A80, 16 bytes long.
 Data: <Hj &o           > 48 6A D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026F26D96660, 16 bytes long.
 Data: < j &o           > 20 6A D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026F26D95D50, 16 bytes long.
 Data: < i &o           > F8 69 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026F26D95FD0, 16 bytes long.
 Data: < i &o           > D0 69 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026F26D95240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000026F26D960C0, 16 bytes long.
 Data: <   &o           > A8 F3 D7 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026F26D91000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000026F26D95EE0, 16 bytes long.
 Data: <   &o           > 80 F3 D7 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026F26D965C0, 16 bytes long.
 Data: <X  &o           > 58 F3 D7 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026F26D96070, 16 bytes long.
 Data: <0  &o           > 30 F3 D7 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026F26D95D00, 16 bytes long.
 Data: <   &o           > 08 F3 D7 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026F26D95E40, 16 bytes long.
 Data: <   &o           > E0 F2 D7 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026F26D95DF0, 16 bytes long.
 Data: <   &o           > B8 F2 D7 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026F26D91BA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000026F26D96200, 16 bytes long.
 Data: <   &o           > 90 F2 D7 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026F26D7F290, 320 bytes long.
 Data: < b &o      &o   > 00 62 D9 26 6F 02 00 00 A0 1B D9 26 6F 02 00 00 
{276} normal block at 0x0000026F26D96160, 16 bytes long.
 Data: < i &o           > B0 69 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026F26D95A30, 16 bytes long.
 Data: < i &o           > 88 69 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026F26D91600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000026F26D95F80, 16 bytes long.
 Data: <`i &o           > 60 69 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026F26D91420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000026F26D96570, 16 bytes long.
 Data: < h &o           > A8 68 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026F26D96520, 16 bytes long.
 Data: < h &o           > 80 68 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026F26D96020, 16 bytes long.
 Data: <Xh &o           > 58 68 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026F26D966B0, 16 bytes long.
 Data: <0h &o           > 30 68 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026F26D96430, 16 bytes long.
 Data: < h &o           > 08 68 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026F26D964D0, 16 bytes long.
 Data: < g &o           > E0 67 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026F26D96390, 16 bytes long.
 Data: <PN &o           > 50 4E D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026F26D94E50, 40 bytes long.
 Data: < c &o      &o   > 90 63 D9 26 6F 02 00 00 D0 08 D8 26 6F 02 00 00 
{262} normal block at 0x0000026F26D95DA0, 16 bytes long.
 Data: < g &o           > C0 67 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026F26D95F30, 16 bytes long.
 Data: < g &o           > 98 67 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026F26D919C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000026F26D96480, 16 bytes long.
 Data: <pg &o           > 70 67 D9 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026F26D96770, 992 bytes long.
 Data: < d &o      &o   > 80 64 D9 26 6F 02 00 00 C0 19 D9 26 6F 02 00 00 
{94} normal block at 0x0000026F26D90CA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000026F26D8D9C0, 16 bytes long.
 Data: <@  &o           > 40 E6 D7 26 6F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026F26D7E640, 40 bytes long.
 Data: <   &o      &o   > C0 D9 D8 26 6F 02 00 00 A0 0C D9 26 6F 02 00 00 
{71} normal block at 0x0000026F26D8D830, 16 bytes long.
 Data: <  7Q            > 80 EA 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026F26D8D920, 16 bytes long.
 Data: <@ 7Q            > 40 E9 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026F26D8DBF0, 16 bytes long.
 Data: < W4Q            > F8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026F26D8D790, 16 bytes long.
 Data: < W4Q            > D8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026F26D8D6F0, 16 bytes long.
 Data: <P 4Q            > 50 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026F26D8DA10, 16 bytes long.
 Data: <0 4Q            > 30 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026F26D8DBA0, 16 bytes long.
 Data: <  4Q            > E0 02 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026F26D8DF60, 16 bytes long.
 Data: <  4Q            > 10 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026F26D8DCE0, 16 bytes long.
 Data: <p 4Q            > 70 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026F26D8E140, 16 bytes long.
 Data: <  2Q            > 18 C0 32 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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