Task 38583518
| Name | PFKFB3_A29_A36_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5049_2 |
| Workunit | 31546796 |
| Created | 14 Dec 2025, 7:38:34 UTC |
| Sent | 14 Dec 2025, 7:38:38 UTC |
| Report deadline | 19 Dec 2025, 7:38:38 UTC |
| Received | 14 Dec 2025, 18:36:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638488 |
| Run time | 9 hours 17 min 44 sec |
| CPU time | 9 hours 17 min 44 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,745.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 774.32 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:47:39 (54040): wrapper (7.9.26016): starting
02:47:39 (54040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A36_0.pdb
QB_A29_A36_0.xml
QB_A29_A36_equil.pdb
QB_A29_A36.inpcrd
QB_A29_A36_input.yaml
QB_A29_A36_mdlambda.pdb
QB_A29_A36_min.pdb
QB_A29_A36_npt.pdb
QB_A29_A36.pdb
QB_A29_A36.prmtop
QB_A29_A36_sys.xml
QB_A29_A36_therm.pdb
run.bat
run.sh
02:47:41 (54040): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:47:41 (54040): 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) : {3835317} normal block at 0x000001EFEC91E010, 8 bytes long.
Data: < > 00 00 DC EC EF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001EFEE68B6B0, 1080 bytes long.
Data: < > B8 D2 00 00 CD CD CD CD 08 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001EFEC910A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:35:49 (37524): wrapper (7.9.26016): starting
08:35:49 (37524): 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) : {1659} normal block at 0x000002503D8161D0, 8 bytes long.
Data: < =P > 00 00 B2 3D 50 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002503D8171F0, 1080 bytes long.
Data: < x > 98 BA 00 00 CD CD CD CD 78 00 00 00 00 00 00 00
Object dump complete.
08:49:56 (55744): wrapper (7.9.26016): starting
08:49:56 (55744): 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) : {1659} normal block at 0x000002145AFE7900, 8 bytes long.
Data: < ?[ > 00 00 3F 5B 14 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002145AFE87D0, 1080 bytes long.
Data: < C > B8 43 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
Object dump complete.
08:56:37 (48604): wrapper (7.9.26016): starting
08:56:37 (48604): 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) : {1659} normal block at 0x000001DE489A6090, 8 bytes long.
Data: < H > 00 00 D4 48 DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001DE489A71F0, 1080 bytes long.
Data: < > 98 C4 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
09:03:33 (23940): wrapper (7.9.26016): starting
09:03:33 (23940): 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) : {1659} normal block at 0x000002E969B360B0, 8 bytes long.
Data: < i > 00 00 F0 69 E9 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002E969B37210, 1080 bytes long.
Data: < > E8 DE 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
09:09:54 (55688): wrapper (7.9.26016): starting
09:09:54 (55688): 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) : {1659} normal block at 0x000001F295F95390, 8 bytes long.
Data: < + > 00 00 2B 96 F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001F295F96690, 1080 bytes long.
Data: < > B8 CD 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
09:17:53 (35980): wrapper (7.9.26016): starting
09:17:53 (35980): 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) : {1659} normal block at 0x000002C15B516310, 8 bytes long.
Data: < [ > 00 00 AE 5B C1 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002C15B517240, 1080 bytes long.
Data: < > 10 CD 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
09:37:16 (55676): wrapper (7.9.26016): starting
09:37:16 (55676): 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) : {1659} normal block at 0x000001304F0D6D60, 8 bytes long.
Data: < UO0 > 00 00 55 4F 30 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001304F0D71F0, 1080 bytes long.
Data: < > FC D2 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
13:04:16 (49656): wrapper (7.9.26016): starting
13:04:16 (49656): 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
13:35:05 (49656): C:/Windows/system32/cmd.exe exited; CPU time 1756.421875
13:35:05 (49656): 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: 36883670 bytes.
Dumping objects ->
{1747} normal block at 0x000002A3B57457B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1736} normal block at 0x000002A3B57454A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1725} normal block at 0x000002A3B5745270, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1714} normal block at 0x000002A3B5745430, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1703} normal block at 0x000002A3B5745740, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1672} normal block at 0x000002A3B5730040, 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) : {1659} normal block at 0x000002A3B5746A90, 8 bytes long.
Data: < o > 00 00 6F B5 A3 02 00 00
{309} normal block at 0x000002A3B57468B0, 8 bytes long.
Data: < qt > F0 71 74 B5 A3 02 00 00
{300} normal block at 0x000002A3B5732B70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002A3B5745E10, 16 bytes long.
Data: < pt > F8 70 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002A3B5746D60, 16 bytes long.
Data: < pt > D0 70 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002A3B573FB20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002A3B5746630, 16 bytes long.
Data: < pt > A8 70 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002A3B5746860, 16 bytes long.
Data: < pt > 80 70 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002A3B5746A40, 16 bytes long.
Data: <Xpt > 58 70 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A3B5746C70, 16 bytes long.
Data: <0pt > 30 70 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A3B57456D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002A3B5746270, 16 bytes long.
Data: < r > 18 FC 72 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A3B573FDC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002A3B5746810, 16 bytes long.
Data: < r > F0 FB 72 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A3B57460E0, 16 bytes long.
Data: < r > C8 FB 72 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A3B57467C0, 16 bytes long.
Data: < r > A0 FB 72 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A3B5746310, 16 bytes long.
Data: <x r > 78 FB 72 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002A3B5746770, 16 bytes long.
Data: <P r > 50 FB 72 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A3B5746C20, 16 bytes long.
Data: <( r > 28 FB 72 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A3B573FEE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002A3B5746720, 16 bytes long.
Data: < r > 00 FB 72 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A3B572FB00, 320 bytes long.
Data: < gt s > 20 67 74 B5 A3 02 00 00 E0 FE 73 B5 A3 02 00 00
{279} normal block at 0x000002A3B5746090, 16 bytes long.
Data: < pt > 10 70 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A3B5746CC0, 16 bytes long.
Data: < ot > E8 6F 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A3B5740420, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002A3B5746BD0, 16 bytes long.
Data: < ot > C0 6F 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A3B57407E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002A3B5745F00, 16 bytes long.
Data: < ot > 08 6F 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A3B57466D0, 16 bytes long.
Data: < nt > E0 6E 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A3B57469F0, 16 bytes long.
Data: < nt > B8 6E 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A3B57463B0, 16 bytes long.
Data: < nt > 90 6E 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A3B5746220, 16 bytes long.
Data: <hnt > 68 6E 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A3B5746040, 16 bytes long.
Data: <@nt > 40 6E 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A3B5746B80, 16 bytes long.
Data: < Ut > F0 55 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A3B57455F0, 40 bytes long.
Data: < kt @ s > 80 6B 74 B5 A3 02 00 00 40 00 73 B5 A3 02 00 00
{265} normal block at 0x000002A3B57462C0, 16 bytes long.
Data: < nt > 20 6E 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A3B5746360, 16 bytes long.
Data: < mt > F8 6D 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A3B5740360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002A3B5746D10, 16 bytes long.
Data: < mt > D0 6D 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A3B5746DD0, 992 bytes long.
Data: < mt ` t > 10 6D 74 B5 A3 02 00 00 60 03 74 B5 A3 02 00 00
{97} normal block at 0x000002A3B5740600, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002A3B573D700, 16 bytes long.
Data: <`Vt > 60 56 74 B5 A3 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002A3B5745660, 40 bytes long.
Data: < s t > 00 D7 73 B5 A3 02 00 00 00 06 74 B5 A3 02 00 00
{74} normal block at 0x000002A3B573DB60, 16 bytes long.
Data: < U > 80 EA D5 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002A3B573DB10, 16 bytes long.
Data: <@ U > 40 E9 D5 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002A3B573E560, 16 bytes long.
Data: < W U > F8 57 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002A3B573E380, 16 bytes long.
Data: < W U > D8 57 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002A3B573DCF0, 16 bytes long.
Data: <P U > 50 04 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002A3B573DD40, 16 bytes long.
Data: <0 U > 30 04 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A3B573E060, 16 bytes long.
Data: < U > E0 02 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A3B573DD90, 16 bytes long.
Data: < U > 10 04 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A3B573DBB0, 16 bytes long.
Data: <p U > 70 04 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A3B573DF20, 16 bytes long.
Data: < U > 18 C0 D0 55 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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