Task 38599104

Name	BACE_A02_A22_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND8000_1
Workunit	31554080
Created	8 Apr 2026, 15:02:44 UTC
Sent	8 Apr 2026, 15:02:56 UTC
Report deadline	13 Apr 2026, 15:02:56 UTC
Received	9 Apr 2026, 14:55:49 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651709
Run time	3 hours 55 min
CPU time	3 hours 44 min 40 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	35,490.56 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	630.66 MB
Peak swap size	6.84 GB
Peak disk usage	3.06 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:14:33 (150936): wrapper (7.9.26016): starting
18:14:33 (150936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A22_0.pdb
QB_A02_A22_0.xml
QB_A02_A22.inpcrd
QB_A02_A22_input.yaml
QB_A02_A22.pdb
QB_A02_A22.prmtop
QB_A02_A22_sys.xml
run.bat
run.sh
18:14:35 (150936): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:14:35 (150936): 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) : {3835482} normal block at 0x00000191E2CCD560, 8 bytes long.
 Data: <        > 00 00 11 E3 91 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000191E2CBDA20, 1080 bytes long.
 Data: < p              > E4 70 02 00 CD CD CD CD C4 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000191E2CC1310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:53:19 (165944): wrapper (7.9.26016): starting
21:53:19 (165944): 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) : {1832} normal block at 0x000002084B5F5C20, 8 bytes long.
 Data: <   K    > 00 00 A8 4B 08 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002084B5F7000, 1080 bytes long.
 Data: <lg              > 6C 67 02 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
22:03:42 (158108): wrapper (7.9.26016): starting
22:03:42 (158108): 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) : {1832} normal block at 0x0000027BF8556270, 8 bytes long.
 Data: <  N {   > 00 00 4E F8 7B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000027BF8557010, 1080 bytes long.
 Data: <                > B4 8A 02 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
22:10:49 (162848): wrapper (7.9.26016): starting
22:10:49 (162848): 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) : {1832} normal block at 0x000001F90D645EF0, 8 bytes long.
 Data: <  ^     > 00 00 5E 0D F9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001F90D647000, 1080 bytes long.
 Data: <                > 9C 84 02 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
23:52:08 (168560): wrapper (7.9.26016): starting
23:52:08 (168560): 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) : {1832} normal block at 0x0000022D12E46AB0, 8 bytes long.
 Data: <  ( -   > 00 00 28 13 2D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000022D12E46FE0, 1080 bytes long.
 Data: <                > 9C 88 02 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
00:04:47 (171792): wrapper (7.9.26016): starting
00:04:47 (171792): 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) : {1832} normal block at 0x0000017C8F015F10, 8 bytes long.
 Data: <  C |   > 00 00 43 8F 7C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000017C8F016F30, 1080 bytes long.
 Data: < U              > E0 55 02 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
02:32:08 (164836): wrapper (7.9.26016): starting
02:32:08 (164836): 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) : {1832} normal block at 0x000002801F016A30, 8 bytes long.
 Data: <  L     > 00 00 4C 1F 80 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002801F0170A0, 1080 bytes long.
 Data: < '              > 00 27 02 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
05:24:12 (170240): wrapper (7.9.26016): starting
05:24:12 (170240): 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) : {1832} normal block at 0x00000146133E6210, 8 bytes long.
 Data: <  s F   > 00 00 73 13 46 01 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000146133E7000, 1080 bytes long.
 Data: <                > F8 A5 02 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
06:47:40 (169724): wrapper (7.9.26016): starting
06:47:40 (169724): 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) : {1832} normal block at 0x00000216AA196580, 8 bytes long.
 Data: <  ^     > 00 00 5E AA 16 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000216AA197000, 1080 bytes long.
 Data: <\`              > 5C 60 02 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
08:35:19 (174340): wrapper (7.9.26016): starting
08:35:19 (174340): 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) : {1832} normal block at 0x00000246BD915CC0, 8 bytes long.
 Data: <    F   > 00 00 CE BD 46 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000246BD917000, 1080 bytes long.
 Data: <4               > 34 98 02 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
09:03:53 (175180): wrapper (7.9.26016): starting
09:03:53 (175180): 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
09:54:02 (175180): C:/Windows/system32/cmd.exe exited; CPU time 2809.671875
09:54:02 (175180): 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: 64630476 bytes.
Dumping objects ->
{1920} normal block at 0x0000014DCF685320, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1909} normal block at 0x0000014DCF6852B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1898} normal block at 0x0000014DCF685470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1887} normal block at 0x0000014DCF685240, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1876} normal block at 0x0000014DCF685390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1845} normal block at 0x0000014DCF670180, 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) : {1832} normal block at 0x0000014DCF686940, 8 bytes long.
 Data: <    M   > 00 00 CE CF 4D 01 00 00 
{301} normal block at 0x0000014DCF685EF0, 8 bytes long.
 Data: < ph M   > 00 70 68 CF 4D 01 00 00 
{292} normal block at 0x0000014DCF672260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000014DCF685E50, 16 bytes long.
 Data: < oh M           > 08 6F 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014DCF6868A0, 16 bytes long.
 Data: < nh M           > E0 6E 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014DCF680120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000014DCF686A30, 16 bytes long.
 Data: < nh M           > B8 6E 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014DCF685D60, 16 bytes long.
 Data: < nh M           > 90 6E 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014DCF686350, 16 bytes long.
 Data: <hnh M           > 68 6E 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014DCF685CC0, 16 bytes long.
 Data: <@nh M           > 40 6E 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014DCF685160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000014DCF6868F0, 16 bytes long.
 Data: <x f M           > 78 F5 66 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014DCF67F880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000014DCF686AD0, 16 bytes long.
 Data: <P f M           > 50 F5 66 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014DCF685F90, 16 bytes long.
 Data: <( f M           > 28 F5 66 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014DCF685C70, 16 bytes long.
 Data: <  f M           > 00 F5 66 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014DCF686580, 16 bytes long.
 Data: <  f M           > D8 F4 66 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014DCF686850, 16 bytes long.
 Data: <  f M           > B0 F4 66 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014DCF686170, 16 bytes long.
 Data: <  f M           > 88 F4 66 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014DCF6802A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000014DCF686620, 16 bytes long.
 Data: <` f M           > 60 F4 66 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014DCF66F460, 320 bytes long.
 Data: < fh M     h M   > 20 66 68 CF 4D 01 00 00 A0 02 68 CF 4D 01 00 00 
{271} normal block at 0x0000014DCF685E00, 16 bytes long.
 Data: < nh M           > 20 6E 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014DCF685C20, 16 bytes long.
 Data: < mh M           > F8 6D 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014DCF67FD60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000014DCF685EA0, 16 bytes long.
 Data: < mh M           > D0 6D 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014DCF67FBE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000014DCF686800, 16 bytes long.
 Data: < mh M           > 18 6D 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014DCF685D10, 16 bytes long.
 Data: < lh M           > F0 6C 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014DCF6869E0, 16 bytes long.
 Data: < lh M           > C8 6C 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014DCF686B70, 16 bytes long.
 Data: < lh M           > A0 6C 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014DCF686710, 16 bytes long.
 Data: <xlh M           > 78 6C 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014DCF686530, 16 bytes long.
 Data: <Plh M           > 50 6C 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014DCF686210, 16 bytes long.
 Data: < Th M           > 00 54 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014DCF685400, 40 bytes long.
 Data: < bh M     g M   > 10 62 68 CF 4D 01 00 00 80 01 67 CF 4D 01 00 00 
{257} normal block at 0x0000014DCF6862B0, 16 bytes long.
 Data: <0lh M           > 30 6C 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014DCF685DB0, 16 bytes long.
 Data: < lh M           > 08 6C 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000014DCF67FCA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000014DCF686120, 16 bytes long.
 Data: < kh M           > E0 6B 68 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000014DCF686BE0, 992 bytes long.
 Data: < ah M     g M   > 20 61 68 CF 4D 01 00 00 A0 FC 67 CF 4D 01 00 00 
{89} normal block at 0x0000014DCF680300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000014DCF67E230, 16 bytes long.
 Data: <  f M           > F0 F0 66 CF 4D 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000014DCF66F0F0, 40 bytes long.
 Data: <0 g M     h M   > 30 E2 67 CF 4D 01 00 00 00 03 68 CF 4D 01 00 00 
{66} normal block at 0x0000014DCF67E000, 16 bytes long.
 Data: <                > 80 EA E1 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014DCF67DBF0, 16 bytes long.
 Data: <@               > 40 E9 E1 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014DCF67D5B0, 16 bytes long.
 Data: < W              > F8 57 DE 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014DCF67DEC0, 16 bytes long.
 Data: < W              > D8 57 DE 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014DCF67DB00, 16 bytes long.
 Data: <P               > 50 04 DE 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014DCF67DE20, 16 bytes long.
 Data: <0               > 30 04 DE 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014DCF67DB50, 16 bytes long.
 Data: <                > E0 02 DE 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014DCF67D6A0, 16 bytes long.
 Data: <                > 10 04 DE 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000014DCF67E140, 16 bytes long.
 Data: <p               > 70 04 DE 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000014DCF67E1E0, 16 bytes long.
 Data: <                > 18 C0 DC 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>