Task 38620445

Name	BACE_A05_A36_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND8942_0
Workunit	31571616
Created	19 Apr 2026, 8:36:06 UTC
Sent	19 Apr 2026, 8:36:12 UTC
Report deadline	24 Apr 2026, 8:36:12 UTC
Received	20 Apr 2026, 10:24:42 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	648980
Run time	5 hours 3 min 10 sec
CPU time	5 hours 3 min 10 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	115,556.24 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	652.14 MB
Peak swap size	7.11 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:49:19 (41784): wrapper (7.9.26016): starting
04:49:19 (41784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A36_0.pdb
QB_A05_A36_0.xml
QB_A05_A36.inpcrd
QB_A05_A36_input.yaml
QB_A05_A36.pdb
QB_A05_A36.prmtop
QB_A05_A36_sys.xml
run.bat
run.sh
04:49:20 (41784): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:49:20 (41784): 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 'D:\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 'D:\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) : {3835490} normal block at 0x000001C49508E840, 8 bytes long.
 Data: <  ?     > 00 00 3F 95 C4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001C496CC5750, 1080 bytes long.
 Data: <                > A4 A0 00 00 CD CD CD CD CC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C495081B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:20:12 (32016): wrapper (7.9.26016): starting
05:20:12 (32016): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x000001B55A906F10, 8 bytes long.
 Data: <   Z    > 00 00 D0 5A B5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001B55A907710, 1080 bytes long.
 Data: <                > C8 01 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
06:01:51 (24448): wrapper (7.9.26016): starting
06:01:51 (24448): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
14:56:55 (3924): wrapper (7.9.26016): starting
14:56:55 (3924): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x0000023A8B006B20, 8 bytes long.
 Data: <  I :   > 00 00 49 8B 3A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023A8B0075A0, 1080 bytes long.
 Data: <tD              > 74 44 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
15:27:37 (27080): wrapper (7.9.26016): starting
15:27:37 (27080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x000002298F3B7DE0, 8 bytes long.
 Data: <    )   > 00 00 DA 90 29 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002298F3B85E0, 1080 bytes long.
 Data: <L               > 4C 16 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
15:58:20 (40840): wrapper (7.9.26016): starting
15:58:20 (40840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x00000244DEF76420, 8 bytes long.
 Data: <  2 D   > 00 00 32 DF 44 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000244DEF774E0, 1080 bytes long.
 Data: < 3              > CC 33 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
18:05:54 (27136): wrapper (7.9.26016): starting
18:05:54 (27136): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x00000192B44473E0, 8 bytes long.
 Data: <        > 00 00 90 B4 92 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000192B44485E0, 1080 bytes long.
 Data: <                > 0C 84 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
18:09:02 (37700): wrapper (7.9.26016): starting
18:09:02 (37700): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x000001CA2DB36220, 8 bytes long.
 Data: <   -    > 00 00 A9 2D CA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001CA2DB37150, 1080 bytes long.
 Data: <                > FC 15 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
01:11:19 (39368): wrapper (7.9.26016): starting
01:11:19 (39368): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x000002890E8D6AB0, 8 bytes long.
 Data: <        > 00 00 F0 0E 89 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002890E8D74E0, 1080 bytes long.
 Data: < i              > 10 69 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
03:33:20 (2296): wrapper (7.9.26016): starting
03:33:20 (2296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x0000019F4E3D67C0, 8 bytes long.
 Data: <   N    > 00 00 96 4E 9F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000019F4E3D75B0, 1080 bytes long.
 Data: <                > 8C 81 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
05:47:03 (40172): wrapper (7.9.26016): starting
05:47:03 (40172): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:23:54 (40172): C:/Windows/system32/cmd.exe exited; CPU time 2186.281250
06:23:54 (40172): 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: 49373278 bytes.
Dumping objects ->
{1924} normal block at 0x0000021AFDAD4E80, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1913} normal block at 0x0000021AFDAD5200, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1902} normal block at 0x0000021AFDAD5350, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1891} normal block at 0x0000021AFDAD5580, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1880} normal block at 0x0000021AFDAD53C0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1849} normal block at 0x0000021AFDAC0340, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1836} normal block at 0x0000021AFDAD5A90, 8 bytes long.
 Data: <        > 00 00 FA FD 1A 02 00 00 
{305} normal block at 0x0000021AFDAD6850, 8 bytes long.
 Data: <pn      > 70 6E AD FD 1A 02 00 00 
{296} normal block at 0x0000021AFDABD300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021AFDAD6260, 16 bytes long.
 Data: <xm              > 78 6D AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021AFDAD5D10, 16 bytes long.
 Data: <Pm              > 50 6D AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021AFDAD0210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021AFDAD5B80, 16 bytes long.
 Data: <(m              > 28 6D AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021AFDAD6350, 16 bytes long.
 Data: < m              > 00 6D AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021AFDAD6800, 16 bytes long.
 Data: < l              > D8 6C AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021AFDAD5B30, 16 bytes long.
 Data: < l              > B0 6C AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021AFDAD52E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021AFDAD6300, 16 bytes long.
 Data: <h               > 68 12 AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021AFDACF5B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021AFDAD5AE0, 16 bytes long.
 Data: <@               > 40 12 AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021AFDAD6170, 16 bytes long.
 Data: <                > 18 12 AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021AFDAD68F0, 16 bytes long.
 Data: <                > F0 11 AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021AFDAD62B0, 16 bytes long.
 Data: <                > C8 11 AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021AFDAD67B0, 16 bytes long.
 Data: <                > A0 11 AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021AFDAD6580, 16 bytes long.
 Data: <x               > 78 11 AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021AFDACF8B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021AFDAD6490, 16 bytes long.
 Data: <P               > 50 11 AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021AFDAD1150, 320 bytes long.
 Data: < d              > 90 64 AD FD 1A 02 00 00 B0 F8 AC FD 1A 02 00 00 
{275} normal block at 0x0000021AFDAD5EA0, 16 bytes long.
 Data: < l              > 90 6C AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021AFDAD6990, 16 bytes long.
 Data: <hl              > 68 6C AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021AFDACF850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021AFDAD5E00, 16 bytes long.
 Data: <@l              > 40 6C AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021AFDACF4F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021AFDAD6440, 16 bytes long.
 Data: < k              > 88 6B AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021AFDAD60D0, 16 bytes long.
 Data: <`k              > 60 6B AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021AFDAD5CC0, 16 bytes long.
 Data: <8k              > 38 6B AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021AFDAD6760, 16 bytes long.
 Data: < k              > 10 6B AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021AFDAD5C70, 16 bytes long.
 Data: < j              > E8 6A AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021AFDAD5F90, 16 bytes long.
 Data: < j              > C0 6A AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021AFDAD6940, 16 bytes long.
 Data: < T              > A0 54 AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021AFDAD54A0, 40 bytes long.
 Data: <@i      @       > 40 69 AD FD 1A 02 00 00 40 03 AC FD 1A 02 00 00 
{261} normal block at 0x0000021AFDAD68A0, 16 bytes long.
 Data: < j              > A0 6A AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021AFDAD5FE0, 16 bytes long.
 Data: <xj              > 78 6A AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021AFDACFE50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021AFDAD69E0, 16 bytes long.
 Data: <Pj              > 50 6A AD FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021AFDAD6A50, 992 bytes long.
 Data: < i      P       > E0 69 AD FD 1A 02 00 00 50 FE AC FD 1A 02 00 00 
{93} normal block at 0x0000021AFDACF9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021AFDACDB50, 16 bytes long.
 Data: <                > 10 13 AC FD 1A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021AFDAC1310, 40 bytes long.
 Data: <P               > 50 DB AC FD 1A 02 00 00 D0 F9 AC FD 1A 02 00 00 
{70} normal block at 0x0000021AFDACD290, 16 bytes long.
 Data: <  k             > 80 EA 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021AFDACD2E0, 16 bytes long.
 Data: <@ k             > 40 E9 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021AFDACDAB0, 16 bytes long.
 Data: < Wh             > F8 57 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021AFDACDD30, 16 bytes long.
 Data: < Wh             > D8 57 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021AFDACDC90, 16 bytes long.
 Data: <P h             > 50 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021AFDACD240, 16 bytes long.
 Data: <0 h             > 30 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021AFDACD600, 16 bytes long.
 Data: <  h             > E0 02 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021AFDACD380, 16 bytes long.
 Data: <  h             > 10 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021AFDACD1F0, 16 bytes long.
 Data: <p h             > 70 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021AFDACD5B0, 16 bytes long.
 Data: <  f             > 18 C0 66 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>