| Name | PFKFB3_A18_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7320_0 |
| Workunit | 31546870 |
| Created | 13 Dec 2025, 7:32:46 UTC |
| Sent | 13 Dec 2025, 7:32:51 UTC |
| Report deadline | 18 Dec 2025, 7:32:51 UTC |
| Received | 13 Dec 2025, 15:54:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643988 |
| Run time | 6 hours 31 min 42 sec |
| CPU time | 5 hours 25 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,625.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 775.86 MB |
| Peak swap size | 7.06 GB |
| Peak disk usage | 3.70 GB |
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:35:13 (9624): wrapper (7.9.26016): starting
08:35:13 (9624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A11_0.pdb
QB_A18_A11_0.xml
QB_A18_A11_equil.pdb
QB_A18_A11.inpcrd
QB_A18_A11_input.yaml
QB_A18_A11_mdlambda.pdb
QB_A18_A11_min.pdb
QB_A18_A11_npt.pdb
QB_A18_A11.pdb
QB_A18_A11.prmtop
QB_A18_A11_sys.xml
QB_A18_A11_therm.pdb
run.bat
run.sh
08:35:15 (9624): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:35:15 (9624): 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\1\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\1\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) : {3835134} normal block at 0x0000023DD31C6F50, 8 bytes long.
Data: < = > 00 00 C3 D4 3D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000023DD4C2E5F0, 1080 bytes long.
Data: <4 > 34 04 00 00 CD CD CD CD 10 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023DD31D2410, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:00:48 (14056): wrapper (7.9.26016): starting
13:00:48 (14056): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x0000014E92AD23D0, 8 bytes long.
Data: < N > 00 00 A3 92 4E 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000014E92AD3840, 1080 bytes long.
Data: < 6 L > F0 36 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
13:04:12 (9048): wrapper (7.9.26016): starting
13:04:12 (9048): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x0000020F8DB32A10, 8 bytes long.
Data: < > 00 00 AD 8D 0F 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000020F8DB33840, 1080 bytes long.
Data: < E \ > AC 45 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
15:04:46 (5876): wrapper (7.9.26016): starting
15:04:46 (5876): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1489} normal block at 0x000001F0CDF4B9A0, 8 bytes long.
Data: < 0 > 00 00 30 CE F0 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F0CDF4C030, 1080 bytes long.
Data: < > 18 14 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
15:17:25 (4216): wrapper (7.9.26016): starting
15:17:25 (4216): 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\1\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
16:50:39 (4216): C:/Windows/system32/cmd.exe exited; CPU time 4866.015625
16:50:39 (4216): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 89084562 bytes.
Dumping objects ->
{1578} normal block at 0x0000021EB81A3880, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1567} normal block at 0x0000021EB81A3570, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x0000021EB81A3960, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1545} normal block at 0x0000021EB81A3AB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000021EB81A3B20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1503} normal block at 0x0000021EB8190060, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1492} normal block at 0x0000021EB818B3D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1489} normal block at 0x0000021EB81A5F80, 8 bytes long.
Data: < b > 00 00 62 B8 1E 02 00 00
{887} normal block at 0x0000021EB818D130, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x0000021EB81A52B0, 8 bytes long.
Data: < e > A0 65 1A B8 1E 02 00 00
{297} normal block at 0x0000021EB818EED0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000021EB81A5D50, 16 bytes long.
Data: < d > A8 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021EB81A57B0, 16 bytes long.
Data: < d > 80 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021EB81A0A50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000021EB81A5260, 16 bytes long.
Data: <Xd > 58 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021EB81A53F0, 16 bytes long.
Data: <0d > 30 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021EB81A5760, 16 bytes long.
Data: < d > 08 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021EB81A5B20, 16 bytes long.
Data: < c > E0 63 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021EB81A39D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000021EB81A53A0, 16 bytes long.
Data: <H > 48 13 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021EB81A0C30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000021EB81A5E40, 16 bytes long.
Data: < > 20 13 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021EB81A5DF0, 16 bytes long.
Data: < > F8 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021EB81A6070, 16 bytes long.
Data: < > D0 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021EB81A5670, 16 bytes long.
Data: < > A8 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021EB81A59E0, 16 bytes long.
Data: < > 80 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021EB81A5490, 16 bytes long.
Data: <X > 58 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021EB81A14D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000021EB81A5990, 16 bytes long.
Data: <0 > 30 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021EB8191230, 320 bytes long.
Data: < Y > 90 59 1A B8 1E 02 00 00 D0 14 1A B8 1E 02 00 00
{276} normal block at 0x0000021EB81A5CB0, 16 bytes long.
Data: < c > C0 63 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021EB81A5620, 16 bytes long.
Data: < c > 98 63 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021EB81A13B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000021EB81A5C10, 16 bytes long.
Data: <pc > 70 63 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021EB81A09F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000021EB81A5530, 16 bytes long.
Data: < b > B8 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021EB81A5350, 16 bytes long.
Data: < b > 90 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021EB81A54E0, 16 bytes long.
Data: <hb > 68 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021EB81A5A80, 16 bytes long.
Data: <@b > 40 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021EB81A58F0, 16 bytes long.
Data: < b > 18 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021EB81A5BC0, 16 bytes long.
Data: < a > F0 61 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021EB81A55D0, 16 bytes long.
Data: < 8 > 10 38 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021EB81A3810, 40 bytes long.
Data: < U ` > D0 55 1A B8 1E 02 00 00 60 00 19 B8 1E 02 00 00
{262} normal block at 0x0000021EB81A5FD0, 16 bytes long.
Data: < a > D0 61 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021EB81A5940, 16 bytes long.
Data: < a > A8 61 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021EB81A0690, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000021EB81A5C60, 16 bytes long.
Data: < a > 80 61 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021EB81A6180, 992 bytes long.
Data: <`\ > 60 5C 1A B8 1E 02 00 00 90 06 1A B8 1E 02 00 00
{94} normal block at 0x0000021EB81A0E70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000021EB819D430, 16 bytes long.
Data: <P6 > 50 36 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000021EB81A3650, 40 bytes long.
Data: <0 p > 30 D4 19 B8 1E 02 00 00 70 0E 1A B8 1E 02 00 00
{71} normal block at 0x0000021EB819D890, 16 bytes long.
Data: < D8 > 80 EA 44 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021EB819D7F0, 16 bytes long.
Data: <@ D8 > 40 E9 44 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021EB819D840, 16 bytes long.
Data: < WA8 > F8 57 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021EB819D9D0, 16 bytes long.
Data: < WA8 > D8 57 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021EB819CDF0, 16 bytes long.
Data: <P A8 > 50 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021EB819D200, 16 bytes long.
Data: <0 A8 > 30 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021EB819CD50, 16 bytes long.
Data: < A8 > E0 02 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021EB819D1B0, 16 bytes long.
Data: < A8 > 10 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021EB819DA20, 16 bytes long.
Data: <p A8 > 70 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021EB819D160, 16 bytes long.
Data: < ?8 > 18 C0 3F 38 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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