Task 38582629

Name	PFKFB3_A27_A21_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND0495_0
Workunit	31546915
Created	13 Dec 2025, 8:38:46 UTC
Sent	13 Dec 2025, 8:38:51 UTC
Report deadline	18 Dec 2025, 8:38:51 UTC
Received	14 Dec 2025, 6:14:42 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	604846
Run time	9 hours 19 min 6 sec
CPU time	9 hours 17 min 52 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	5,162.61 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	796.31 MB
Peak swap size	9.86 GB
Peak disk usage	3.71 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:00:49 (31272): wrapper (7.9.26016): starting
03:00:49 (31272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A21_0.pdb
QB_A27_A21_0.xml
QB_A27_A21_equil.pdb
QB_A27_A21.inpcrd
QB_A27_A21_input.yaml
QB_A27_A21_mdlambda.pdb
QB_A27_A21_min.pdb
QB_A27_A21_npt.pdb
QB_A27_A21.pdb
QB_A27_A21.prmtop
QB_A27_A21_sys.xml
QB_A27_A21_therm.pdb
run.bat
run.sh
03:00:51 (31272): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:00:51 (31272): 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\14\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\14\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) : {3835107} normal block at 0x000001724FAF0B80, 8 bytes long.
 Data: <   Or   > 00 00 A7 4F 72 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001725183E1B0, 1080 bytes long.
 Data: < I              > 0C 49 00 00 CD CD CD CD DC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001724FADEA10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:08:43 (34376): wrapper (7.9.26016): starting
06:08:43 (34376): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000021E41C41BC0, 8 bytes long.
 Data: <   B    > 00 00 1B 42 1E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000021E41C42500, 1080 bytes long.
 Data: <                > A8 97 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
10:52:25 (30224): wrapper (7.9.26016): starting
10:52:25 (30224): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000002297865F7F0, 8 bytes long.
 Data: <  ax)   > 00 00 61 78 29 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000022978660810, 1080 bytes long.
 Data: <                > F8 98 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
11:33:26 (39696): wrapper (7.9.26016): starting
11:33:26 (39696): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x00000200F886FA50, 8 bytes long.
 Data: <        > 00 00 C4 F8 00 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000200F8870840, 1080 bytes long.
 Data: <                > D0 9D 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
12:02:59 (33584): wrapper (7.9.26016): starting
12:02:59 (33584): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000023A6325F930, 8 bytes long.
 Data: <   c:   > 00 00 1C 63 3A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000023A63260810, 1080 bytes long.
 Data: <                > C4 9B 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
12:20:54 (12948): wrapper (7.9.26016): starting
12:20:54 (12948): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000001E439273370, 8 bytes long.
 Data: <  #9    > 00 00 23 39 E4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001E4392743E0, 1080 bytes long.
 Data: <                > 0C 81 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
12:40:27 (14484): wrapper (7.9.26016): starting
12:40:27 (14484): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000022C0BBB1830, 8 bytes long.
 Data: <    ,   > 00 00 B6 0B 2C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000022C0BBB2850, 1080 bytes long.
 Data: <d               > 64 A1 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
14:44:14 (14104): wrapper (7.9.26016): starting
14:44:14 (14104): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000022035AEFF50, 8 bytes long.
 Data: <   5    > 00 00 F9 35 20 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000022035AF0840, 1080 bytes long.
 Data: <L,      t       > 4C 2C 00 00 CD CD CD CD 74 00 00 00 00 00 00 00 
Object dump complete.
15:51:34 (36688): wrapper (7.9.26016): starting
15:51:34 (36688): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000001336CD8FF00, 8 bytes long.
 Data: <  #m3   > 00 00 23 6D 33 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001336CD8B8B0, 1080 bytes long.
 Data: <                > 14 8B 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
19:38:42 (40652): wrapper (7.9.26016): starting
19:38:42 (40652): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x00000125281EF520, 8 bytes long.
 Data: <  \(%   > 00 00 5C 28 25 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000125281F0810, 1080 bytes long.
 Data: < o              > 14 6F 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
21:35:24 (39672): wrapper (7.9.26016): starting
21:35:24 (39672): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000002BE1C0BFEB0, 8 bytes long.
 Data: <        > 00 00 AF 1D BE 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002BE1C0BB8B0, 1080 bytes long.
 Data: <<               > 3C 89 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
23:33:12 (40780): wrapper (7.9.26016): starting
23:33:12 (40780): 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\14\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
00:13:40 (40780): C:/Windows/system32/cmd.exe exited; CPU time 2311.828125
00:13:40 (40780): 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: 45099981 bytes.
Dumping objects ->
{1542} normal block at 0x000002173385B970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x000002173385B900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1520} normal block at 0x000002173385B890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1509} normal block at 0x000002173385BE40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1498} normal block at 0x000002173385BD60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1467} normal block at 0x000002173384A470, 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) : {1454} normal block at 0x000002173385F8E0, 8 bytes long.
 Data: <   3    > 00 00 DE 33 17 02 00 00 
{304} normal block at 0x000002173385FD40, 8 bytes long.
 Data: <   3    > 10 08 86 33 17 02 00 00 
{295} normal block at 0x0000021733849D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002173385F840, 16 bytes long.
 Data: <   3            > 18 07 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002173385FBB0, 16 bytes long.
 Data: <   3            > F0 06 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002173385A070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002173385F7F0, 16 bytes long.
 Data: <   3            > C8 06 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002173385FCF0, 16 bytes long.
 Data: <   3            > A0 06 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002173385F7A0, 16 bytes long.
 Data: <x  3            > 78 06 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002173385F480, 16 bytes long.
 Data: <P  3            > 50 06 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002173385B7B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002173385FF20, 16 bytes long.
 Data: <h  3            > 68 AF 84 33 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002173385A4F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021733860150, 16 bytes long.
 Data: <@  3            > 40 AF 84 33 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002173385FED0, 16 bytes long.
 Data: <   3            > 18 AF 84 33 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002173385F4D0, 16 bytes long.
 Data: <   3            > F0 AE 84 33 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021733860100, 16 bytes long.
 Data: <   3            > C8 AE 84 33 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021733860330, 16 bytes long.
 Data: <   3            > A0 AE 84 33 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002173385F700, 16 bytes long.
 Data: <x  3            > 78 AE 84 33 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002173385A550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002173385FC50, 16 bytes long.
 Data: <P  3            > 50 AE 84 33 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002173384AE50, 320 bytes long.
 Data: <P  3    P  3    > 50 FC 85 33 17 02 00 00 50 A5 85 33 17 02 00 00 
{274} normal block at 0x0000021733860060, 16 bytes long.
 Data: <0  3            > 30 06 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002173385FA20, 16 bytes long.
 Data: <   3            > 08 06 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002173385A370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002173385F9D0, 16 bytes long.
 Data: <   3            > E0 05 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002173385A310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002173385FB10, 16 bytes long.
 Data: <(  3            > 28 05 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002173385F6B0, 16 bytes long.
 Data: <   3            > 00 05 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021733860010, 16 bytes long.
 Data: <   3            > D8 04 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002173385FFC0, 16 bytes long.
 Data: <   3            > B0 04 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021733860290, 16 bytes long.
 Data: <   3            > 88 04 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002173385F660, 16 bytes long.
 Data: <`  3            > 60 04 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002173385FE30, 16 bytes long.
 Data: <   3            > 20 B8 85 33 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002173385B820, 40 bytes long.
 Data: <0  3    p  3    > 30 FE 85 33 17 02 00 00 70 A4 84 33 17 02 00 00 
{260} normal block at 0x000002173385F570, 16 bytes long.
 Data: <@  3            > 40 04 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002173385F890, 16 bytes long.
 Data: <   3            > 18 04 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000217338597D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002173385FDE0, 16 bytes long.
 Data: <   3            > F0 03 86 33 17 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000217338603F0, 992 bytes long.
 Data: <   3       3    > E0 FD 85 33 17 02 00 00 D0 97 85 33 17 02 00 00 
{92} normal block at 0x0000021733859A70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002173384C8B0, 16 bytes long.
 Data: <   3            > F0 BC 85 33 17 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002173385BCF0, 40 bytes long.
 Data: <   3    p  3    > B0 C8 84 33 17 02 00 00 70 9A 85 33 17 02 00 00 
{69} normal block at 0x000002173384CC70, 16 bytes long.
 Data: <                > 80 EA 0F 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002173384C270, 16 bytes long.
 Data: <@               > 40 E9 0F 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002173384C860, 16 bytes long.
 Data: < W              > F8 57 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002173384CC20, 16 bytes long.
 Data: < W              > D8 57 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002173384CD10, 16 bytes long.
 Data: <P               > 50 04 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002173384C7C0, 16 bytes long.
 Data: <0               > 30 04 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002173384C720, 16 bytes long.
 Data: <                > E0 02 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002173384C180, 16 bytes long.
 Data: <                > 10 04 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002173384C6D0, 16 bytes long.
 Data: <p               > 70 04 0C 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002173384CE00, 16 bytes long.
 Data: <                > 18 C0 0A 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>