Task 38582802
| Name | PFKFB3_A16_A15_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6407_0 |
| Workunit | 31547048 |
| Created | 13 Dec 2025, 12:10:47 UTC |
| Sent | 13 Dec 2025, 12:10:52 UTC |
| Report deadline | 18 Dec 2025, 12:10:52 UTC |
| Received | 14 Dec 2025, 10:53:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 626819 |
| Run time | 4 hours 51 min 56 sec |
| CPU time | 4 hours 36 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,360.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 773.18 MB |
| Peak swap size | 7.10 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:15:36 (4280): wrapper (7.9.26016): starting
07:15:36 (4280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15_equil.pdb
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15_mdlambda.pdb
QB_A16_A15_min.pdb
QB_A16_A15_npt.pdb
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
QB_A16_A15_therm.pdb
run.bat
run.sh
07:15:38 (4280): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:15:38 (4280): 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 'F:\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 'F:\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) : {3835331} normal block at 0x000001A2BCBDD060, 8 bytes long.
Data: < > 00 00 BB BC A2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834126} normal block at 0x000001A2BCBCE9F0, 1080 bytes long.
Data: < > 88 1D 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000001A2BCBD25C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:39:31 (2452): wrapper (7.9.26016): starting
14:39:31 (2452): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1527} normal block at 0x0000022AB0067000, 8 bytes long.
Data: < c * > 00 00 63 B0 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {322} normal block at 0x0000022AB0068110, 1080 bytes long.
Data: < > CC 96 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
02:19:23 (29956): wrapper (7.9.26016): starting
02:19:23 (29956): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1527} normal block at 0x000001C2176E7B40, 8 bytes long.
Data: < > 00 00 B8 17 C2 01 00 00
..\lib\diagnostics_win.cpp(417) : {322} normal block at 0x000001C2176E8110, 1080 bytes long.
Data: < > E8 83 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
04:18:43 (33004): wrapper (7.9.26016): starting
04:18:43 (33004): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1527} normal block at 0x000001A3C8DA7AF0, 8 bytes long.
Data: < > 00 00 CF C8 A3 01 00 00
..\lib\diagnostics_win.cpp(417) : {322} normal block at 0x000001A3C8DA8110, 1080 bytes long.
Data: <,G > 2C 47 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
05:39:35 (35640): wrapper (7.9.26016): starting
05:39:35 (35640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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
05:48:36 (35640): C:/Windows/system32/cmd.exe exited; CPU time 432.937500
05:48:36 (35640): 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: 11683420 bytes.
Dumping objects ->
{1615} normal block at 0x0000020F177D13C0, 48 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1604} normal block at 0x0000020F177D14A0, 48 bytes long.
Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x0000020F177D1660, 48 bytes long.
Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61
{1582} normal block at 0x0000020F177D1350, 48 bytes long.
Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x0000020F177D1040, 48 bytes long.
Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61
{1540} normal block at 0x0000020F177C0590, 64 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1527} normal block at 0x0000020F177D7050, 8 bytes long.
Data: < > 00 00 C9 17 0F 02 00 00
{323} normal block at 0x0000020F177D6EC0, 8 bytes long.
Data: < } > 10 81 7D 17 0F 02 00 00
{314} normal block at 0x0000020F177C3830, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{313} normal block at 0x0000020F177D7C30, 16 bytes long.
Data: < } > 18 80 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x0000020F177D7910, 16 bytes long.
Data: < } > F0 7F 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x0000020F177D5BE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{310} normal block at 0x0000020F177D7000, 16 bytes long.
Data: < } > C8 7F 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000020F177D78C0, 16 bytes long.
Data: < } > A0 7F 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000020F177D72D0, 16 bytes long.
Data: <x } > 78 7F 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000020F177D7870, 16 bytes long.
Data: <P } > 50 7F 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000020F177D1510, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{305} normal block at 0x0000020F177D7320, 16 bytes long.
Data: < | > 88 1A 7C 17 0F 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000020F177D55E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{303} normal block at 0x0000020F177D71E0, 16 bytes long.
Data: <` | > 60 1A 7C 17 0F 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020F177D6FB0, 16 bytes long.
Data: <8 | > 38 1A 7C 17 0F 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000020F177D7B40, 16 bytes long.
Data: < | > 10 1A 7C 17 0F 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020F177D7A50, 16 bytes long.
Data: < | > E8 19 7C 17 0F 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020F177D7B90, 16 bytes long.
Data: < | > C0 19 7C 17 0F 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020F177D7190, 16 bytes long.
Data: < | > 98 19 7C 17 0F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020F177D54C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{295} normal block at 0x0000020F177D79B0, 16 bytes long.
Data: <p | > 70 19 7C 17 0F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020F177C1970, 320 bytes long.
Data: < y} T} > B0 79 7D 17 0F 02 00 00 C0 54 7D 17 0F 02 00 00
{293} normal block at 0x0000020F177D7820, 16 bytes long.
Data: <0 } > 30 7F 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020F177D7960, 16 bytes long.
Data: < } > 08 7F 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020F177D5340, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{290} normal block at 0x0000020F177D77D0, 16 bytes long.
Data: < ~} > E0 7E 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020F177D4FE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{288} normal block at 0x0000020F177D7A00, 16 bytes long.
Data: <(~} > 28 7E 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020F177D7640, 16 bytes long.
Data: < ~} > 00 7E 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020F177D7550, 16 bytes long.
Data: < }} > D8 7D 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020F177D7BE0, 16 bytes long.
Data: < }} > B0 7D 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020F177D7780, 16 bytes long.
Data: < }} > 88 7D 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020F177D7730, 16 bytes long.
Data: <`}} > 60 7D 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020F177D7AF0, 16 bytes long.
Data: < } > D0 16 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020F177D16D0, 40 bytes long.
Data: < z} | > F0 7A 7D 17 0F 02 00 00 90 05 7C 17 0F 02 00 00
{279} normal block at 0x0000020F177D7410, 16 bytes long.
Data: <@}} > 40 7D 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020F177D75A0, 16 bytes long.
Data: < }} > 18 7D 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020F177D5460, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{276} normal block at 0x0000020F177D6E20, 16 bytes long.
Data: < |} > F0 7C 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020F177D7CF0, 992 bytes long.
Data: < n} `T} > 20 6E 7D 17 0F 02 00 00 60 54 7D 17 0F 02 00 00
{111} normal block at 0x0000020F177D5280, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{110} normal block at 0x0000020F177CC8B0, 16 bytes long.
Data: < } > 80 15 7D 17 0F 02 00 00 00 00 00 00 00 00 00 00
{109} normal block at 0x0000020F177D1580, 40 bytes long.
Data: < | R} > B0 C8 7C 17 0F 02 00 00 80 52 7D 17 0F 02 00 00
{86} normal block at 0x0000020F177CC860, 16 bytes long.
Data: < x > 80 EA 98 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000020F177CCD10, 16 bytes long.
Data: <@ x > 40 E9 98 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000020F177CC4A0, 16 bytes long.
Data: < W x > F8 57 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000020F177CC810, 16 bytes long.
Data: < W x > D8 57 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000020F177CC270, 16 bytes long.
Data: <P x > 50 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000020F177CC450, 16 bytes long.
Data: <0 x > 30 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000020F177CC0E0, 16 bytes long.
Data: < x > E0 02 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000020F177CC5E0, 16 bytes long.
Data: < x > 10 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000020F177CC9F0, 16 bytes long.
Data: <p x > 70 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000020F177CCC70, 16 bytes long.
Data: < x > 18 C0 93 78 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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