Task 38581069
| Name | PFKFB3_A12_A08_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7050_0 |
| Workunit | 31545595 |
| Created | 12 Dec 2025, 10:32:52 UTC |
| Sent | 12 Dec 2025, 10:33:01 UTC |
| Report deadline | 17 Dec 2025, 10:33:01 UTC |
| Received | 17 Dec 2025, 19:25:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642416 |
| Run time | 2 days 7 hours 23 min 31 sec |
| CPU time | 1 days 19 hours 33 min 2 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 9,855.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 753.59 MB |
| Peak swap size | 6.97 GB |
| Peak disk usage | 3.61 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:54:10 (34948): wrapper (7.9.26016): starting
20:54:10 (34948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08_equil.pdb
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08_mdlambda.pdb
QB_A12_A08_min.pdb
QB_A12_A08_npt.pdb
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
QB_A12_A08_therm.pdb
run.bat
run.sh
20:54:13 (34948): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:54:13 (34948): 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) : {3835495} normal block at 0x000001AF0385B410, 8 bytes long.
Data: < 0 > 00 00 30 05 AF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001AF05676810, 1080 bytes long.
Data: <d > 64 9F 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001AF03854C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:22:33 (36392): wrapper (7.9.26016): starting
14:22:33 (36392): 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) : {1839} normal block at 0x0000011696774130, 8 bytes long.
Data: < > 00 00 08 98 16 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000011696773030, 1080 bytes long.
Data: < T > 08 B2 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
15:05:01 (44132): wrapper (7.9.26016): starting
15:05:01 (44132): 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) : {1839} normal block at 0x0000020E33913D20, 8 bytes long.
Data: < *5 > 00 00 2A 35 0E 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000020E33913030, 1080 bytes long.
Data: < \ > C0 09 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
16:41:21 (45172): wrapper (7.9.26016): starting
16:41:21 (45172): 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) : {1839} normal block at 0x00000271DF973D00, 8 bytes long.
Data: < ( q > 00 00 28 E1 71 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000271DF9730B0, 1080 bytes long.
Data: <$ T > 24 AE 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
01:19:18 (36508): wrapper (7.9.26016): starting
01:19:18 (36508): 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
08:53:56 (36508): C:/Windows/system32/cmd.exe exited; CPU time 24466.078125
08:53:56 (36508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 541560438 bytes.
Dumping objects ->
{1927} normal block at 0x000001638553CCF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1916} normal block at 0x000001638553D230, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1905} normal block at 0x000001638553D2A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1894} normal block at 0x000001638553D1C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1883} normal block at 0x000001638553D310, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1852} normal block at 0x000001638552AF00, 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) : {1839} normal block at 0x0000016385542370, 8 bytes long.
Data: < P c > 00 00 50 85 63 01 00 00
{307} normal block at 0x0000016385542B90, 8 bytes long.
Data: < T c > 20 1C 54 85 63 01 00 00
{298} normal block at 0x000001638552D820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000016385542730, 16 bytes long.
Data: <h9T c > 68 39 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000016385542640, 16 bytes long.
Data: <@9T c > 40 39 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001638553D7F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000163855431D0, 16 bytes long.
Data: < 9T c > 18 39 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000016385542500, 16 bytes long.
Data: < 8T c > F0 38 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016385542780, 16 bytes long.
Data: < 8T c > C8 38 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016385543180, 16 bytes long.
Data: < 8T c > A0 38 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001638553CE40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000016385543130, 16 bytes long.
Data: < R c > 98 B2 52 85 63 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001638553E030, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000163855424B0, 16 bytes long.
Data: <p R c > 70 B2 52 85 63 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000163855425F0, 16 bytes long.
Data: <H R c > 48 B2 52 85 63 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016385542F00, 16 bytes long.
Data: < R c > 20 B2 52 85 63 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016385542BE0, 16 bytes long.
Data: < R c > F8 B1 52 85 63 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016385542E60, 16 bytes long.
Data: < R c > D0 B1 52 85 63 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016385542EB0, 16 bytes long.
Data: < R c > A8 B1 52 85 63 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001638553DD90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000016385543040, 16 bytes long.
Data: < R c > 80 B1 52 85 63 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001638552B180, 320 bytes long.
Data: <@0T c S c > 40 30 54 85 63 01 00 00 90 DD 53 85 63 01 00 00
{277} normal block at 0x0000016385542460, 16 bytes long.
Data: < 8T c > 80 38 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016385542F50, 16 bytes long.
Data: <X8T c > 58 38 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001638553E210, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000163855425A0, 16 bytes long.
Data: <08T c > 30 38 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001638553DC70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000163855430E0, 16 bytes long.
Data: <x7T c > 78 37 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016385542550, 16 bytes long.
Data: <P7T c > 50 37 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016385542A50, 16 bytes long.
Data: <(7T c > 28 37 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000163855429B0, 16 bytes long.
Data: < 7T c > 00 37 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016385542D20, 16 bytes long.
Data: < 6T c > D8 36 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000163855423C0, 16 bytes long.
Data: < 6T c > B0 36 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016385542320, 16 bytes long.
Data: <p S c > 70 D0 53 85 63 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001638553D070, 40 bytes long.
Data: < #T c R c > 20 23 54 85 63 01 00 00 00 AF 52 85 63 01 00 00
{263} normal block at 0x00000163855427D0, 16 bytes long.
Data: < 6T c > 90 36 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016385542FA0, 16 bytes long.
Data: <h6T c > 68 36 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001638553DC10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000016385542E10, 16 bytes long.
Data: <@6T c > 40 36 54 85 63 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000016385543640, 992 bytes long.
Data: < .T c S c > 10 2E 54 85 63 01 00 00 10 DC 53 85 63 01 00 00
{95} normal block at 0x000001638553DBB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001638553B8C0, 16 bytes long.
Data: < S c > D0 CD 53 85 63 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001638553CDD0, 40 bytes long.
Data: < S c S c > C0 B8 53 85 63 01 00 00 B0 DB 53 85 63 01 00 00
{72} normal block at 0x000001638553B0F0, 16 bytes long.
Data: < > 80 EA C6 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001638553BA50, 16 bytes long.
Data: <@ > 40 E9 C6 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001638553BD70, 16 bytes long.
Data: < W > F8 57 C3 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001638553BCD0, 16 bytes long.
Data: < W > D8 57 C3 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001638553BAF0, 16 bytes long.
Data: <P > 50 04 C3 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001638553B460, 16 bytes long.
Data: <0 > 30 04 C3 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001638553BE60, 16 bytes long.
Data: < > E0 02 C3 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001638553B640, 16 bytes long.
Data: < > 10 04 C3 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001638553B2D0, 16 bytes long.
Data: <p > 70 04 C3 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001638553B870, 16 bytes long.
Data: < > 18 C0 C1 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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