Task 38600316

Name BACE_A18_A09_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND7635_0
Workunit 31555061
Created 9 Apr 2026, 2:15:55 UTC
Sent 9 Apr 2026, 2:16:46 UTC
Report deadline 14 Apr 2026, 2:16:46 UTC
Received 9 Apr 2026, 8:31:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633963
Run time 4 hours 37 min 34 sec
CPU time 4 hours 34 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,205.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 614.82 MB
Peak swap size 8.27 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:25:03 (39484): wrapper (7.9.26016): starting
21:25:03 (39484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A09_0.pdb
QB_A18_A09_0.xml
QB_A18_A09.inpcrd
QB_A18_A09_input.yaml
QB_A18_A09.pdb
QB_A18_A09.prmtop
QB_A18_A09_sys.xml
run.bat
run.sh
21:25:04 (39484): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:25:04 (39484): 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) : {3835120} normal block at 0x000001B8C671D770, 8 bytes long.
 Data: <  h     > 00 00 68 C6 B8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001B8C84C5A70, 1080 bytes long.
 Data: < t      X       > B0 74 00 00 CD CD CD CD 58 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B8C67114D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:46:17 (44476): wrapper (7.9.26016): starting
21:46:17 (44476): 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) : {1465} normal block at 0x000001CFE56154E0, 8 bytes long.
 Data: <        > 00 00 AC E5 CF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001CFE5616690, 1080 bytes long.
 Data: <XY              > 58 59 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
22:04:37 (34792): wrapper (7.9.26016): starting
22:04:37 (34792): 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) : {1465} normal block at 0x000002AF66FC64D0, 8 bytes long.
 Data: <  Hg    > 00 00 48 67 AF 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002AF66FC6C80, 1080 bytes long.
 Data: <h\              > 68 5C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
22:12:56 (12892): wrapper (7.9.26016): starting
22:12:56 (12892): 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) : {1465} normal block at 0x000001E27F405BE0, 8 bytes long.
 Data: <        > 00 00 A8 7F E2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001E27F406C00, 1080 bytes long.
 Data: <                > C4 B1 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
22:20:30 (28300): wrapper (7.9.26016): starting
22:20:30 (28300): 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) : {1465} normal block at 0x00000262EA0556B0, 8 bytes long.
 Data: <    b   > 00 00 FC E9 62 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000262EA0568B0, 1080 bytes long.
 Data: < n              > 14 6E 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
22:25:16 (27652): wrapper (7.9.26016): starting
22:25:16 (27652): 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) : {1465} normal block at 0x00000211EB855A40, 8 bytes long.
 Data: <  }     > 00 00 7D EB 11 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000211EB8567E0, 1080 bytes long.
 Data: <4i              > 34 69 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
22:41:38 (12320): wrapper (7.9.26016): starting
22:41:38 (12320): 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) : {1465} normal block at 0x0000022BE8816160, 8 bytes long.
 Data: <  x +   > 00 00 78 E8 2B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000022BE8816C80, 1080 bytes long.
 Data: <T               > 54 AF 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
22:53:10 (20688): wrapper (7.9.26016): starting
22:53:10 (20688): 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
03:29:11 (20688): C:/Windows/system32/cmd.exe exited; CPU time 16471.250000
03:29:11 (20688): 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: 254235456 bytes.
Dumping objects ->
{1553} normal block at 0x0000024C047353E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1542} normal block at 0x0000024C04735370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x0000024C047357D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1520} normal block at 0x0000024C04735220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1509} normal block at 0x0000024C047350D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1478} normal block at 0x0000024C0471B180, 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) : {1465} normal block at 0x0000024C04735F20, 8 bytes long.
 Data: <    L   > 00 00 DF 04 4C 02 00 00 
{306} normal block at 0x0000024C04735C50, 8 bytes long.
 Data: < ls L   > C0 6C 73 04 4C 02 00 00 
{297} normal block at 0x0000024C047220D0, 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 0x0000024C04736100, 16 bytes long.
 Data: < ks L           > C8 6B 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024C04736010, 16 bytes long.
 Data: < ks L           > A0 6B 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024C047315A0, 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 0x0000024C04736240, 16 bytes long.
 Data: <xks L           > 78 6B 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024C04736420, 16 bytes long.
 Data: <Pks L           > 50 6B 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024C04735A20, 16 bytes long.
 Data: <(ks L           > 28 6B 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024C04735C00, 16 bytes long.
 Data: < ks L           > 00 6B 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024C04735290, 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 0x0000024C04735FC0, 16 bytes long.
 Data: <  s L           > A8 03 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024C04730B80, 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 0x0000024C04735D90, 16 bytes long.
 Data: <  s L           > 80 03 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024C04735D40, 16 bytes long.
 Data: <X s L           > 58 03 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024C04735930, 16 bytes long.
 Data: <0 s L           > 30 03 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024C04736560, 16 bytes long.
 Data: <  s L           > 08 03 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024C04736510, 16 bytes long.
 Data: <  s L           > E0 02 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024C04735CF0, 16 bytes long.
 Data: <  s L           > B8 02 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024C04731240, 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 0x0000024C04736060, 16 bytes long.
 Data: <  s L           > 90 02 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024C04730290, 320 bytes long.
 Data: <``s L   @ s L   > 60 60 73 04 4C 02 00 00 40 12 73 04 4C 02 00 00 
{276} normal block at 0x0000024C04735F70, 16 bytes long.
 Data: < js L           > E0 6A 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024C04735A70, 16 bytes long.
 Data: < js L           > B8 6A 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024C04730EE0, 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 0x0000024C047359D0, 16 bytes long.
 Data: < js L           > 90 6A 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024C047319C0, 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 0x0000024C04735CA0, 16 bytes long.
 Data: < is L           > D8 69 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024C04735BB0, 16 bytes long.
 Data: < is L           > B0 69 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024C047360B0, 16 bytes long.
 Data: < is L           > 88 69 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024C04736600, 16 bytes long.
 Data: <`is L           > 60 69 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024C04735B60, 16 bytes long.
 Data: <8is L           > 38 69 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024C047363D0, 16 bytes long.
 Data: < is L           > 10 69 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024C04735ED0, 16 bytes long.
 Data: < Ss L           > 00 53 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024C04735300, 40 bytes long.
 Data: < ^s L     q L   > D0 5E 73 04 4C 02 00 00 80 B1 71 04 4C 02 00 00 
{262} normal block at 0x0000024C04736470, 16 bytes long.
 Data: < hs L           > F0 68 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024C047365B0, 16 bytes long.
 Data: < hs L           > C8 68 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024C047317E0, 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 0x0000024C047358E0, 16 bytes long.
 Data: < hs L           > A0 68 73 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024C047368A0, 992 bytes long.
 Data: < Xs L     s L   > E0 58 73 04 4C 02 00 00 E0 17 73 04 4C 02 00 00 
{94} normal block at 0x0000024C04730D60, 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 0x0000024C0472D430, 16 bytes long.
 Data: <  q L           > 10 B1 71 04 4C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024C0471B110, 40 bytes long.
 Data: <0 r L   ` s L   > 30 D4 72 04 4C 02 00 00 60 0D 73 04 4C 02 00 00 
{71} normal block at 0x0000024C0472D7A0, 16 bytes long.
 Data: <  x:            > 80 EA 78 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024C0472D340, 16 bytes long.
 Data: <@ x:            > 40 E9 78 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024C0472D610, 16 bytes long.
 Data: < Wu:            > F8 57 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024C0472D2A0, 16 bytes long.
 Data: < Wu:            > D8 57 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024C0472E0B0, 16 bytes long.
 Data: <P u:            > 50 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024C0472D520, 16 bytes long.
 Data: <0 u:            > 30 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024C0472D480, 16 bytes long.
 Data: <  u:            > E0 02 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024C0472D980, 16 bytes long.
 Data: <  u:            > 10 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024C0472DF20, 16 bytes long.
 Data: <p u:            > 70 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024C0472D3E0, 16 bytes long.
 Data: <  s:            > 18 C0 73 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra