Task 38582698
| Name | PFKFB3_A02_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND9036_1 |
| Workunit | 31546964 |
| Created | 13 Dec 2025, 9:48:00 UTC |
| Sent | 13 Dec 2025, 9:48:02 UTC |
| Report deadline | 18 Dec 2025, 9:48:02 UTC |
| Received | 14 Dec 2025, 8:08:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 607153 |
| Run time | 8 hours 11 min 33 sec |
| CPU time | 8 hours 11 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,315.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 750.02 MB |
| Peak swap size | 9.83 GB |
| Peak disk usage | 4.79 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
01:34:39 (8532): wrapper (7.9.26016): starting
01:34:39 (8532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A12_0.pdb
QB_A02_A12_0.xml
QB_A02_A12_equil.pdb
QB_A02_A12.inpcrd
QB_A02_A12_input.yaml
QB_A02_A12_mdlambda.pdb
QB_A02_A12_min.pdb
QB_A02_A12_npt.pdb
QB_A02_A12.pdb
QB_A02_A12.prmtop
QB_A02_A12_sys.xml
QB_A02_A12_therm.pdb
run.bat
run.sh
01:34:44 (8532): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:34:44 (8532): 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\36\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\36\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) : {3835218} normal block at 0x00000244B2DA7620, 8 bytes long.
Data: < D > 00 00 D8 B2 44 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x00000244B2D9A5A0, 1080 bytes long.
Data: <T > 54 1D 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000244B2DB12E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:14:31 (7892): wrapper (7.9.26016): starting
02:14:32 (7892): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\36\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849901} normal block at 0x000002226BB88600, 8 bytes long.
Data: < k" > 00 00 B0 6B 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848627} normal block at 0x000002226D7F26F0, 1080 bytes long.
Data: <x" h > 78 22 00 00 CD CD CD CD 68 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002226BB921B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:40:47 (2876): wrapper (7.9.26016): starting
05:40:47 (2876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\36\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849901} normal block at 0x00000200E2317C20, 8 bytes long.
Data: < % > 00 00 25 E2 00 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848627} normal block at 0x00000200E3EAE590, 1080 bytes long.
Data: <4 p > 34 07 00 00 CD CD CD CD 70 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000200E23212F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:58:00 (1272): wrapper (7.9.26016): starting
05:58:00 (1272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\36\tmp 㦥 áãé¥áâ¢ã¥â.
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
10:07:05 (1272): C:/Windows/system32/cmd.exe exited; CPU time 15039.453125
10:07:05 (1272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 215374669 bytes.
Dumping objects ->
{3849991} normal block at 0x000001FF84E513A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849980} normal block at 0x000001FF84E50990, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849969} normal block at 0x000001FF84E51020, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849958} normal block at 0x000001FF84E50FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849947} normal block at 0x000001FF84E50AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849916} normal block at 0x000001FF84F44760, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849905} normal block at 0x000001FF84FA2870, 180 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) : {3849901} normal block at 0x000001FF83269490, 8 bytes long.
Data: < ƒÿ > 00 00 1C 83 FF 01 00 00
{3849255} normal block at 0x000001FF84FA2A50, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848628} normal block at 0x000001FF832693F0, 8 bytes long.
Data: <à2ý„ÿ > E0 32 FD 84 FF 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001FF83272DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FF83255BD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001FF83274390, 16 bytes long.
Data: <èO'ƒÿ > E8 4F 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FF83273FD0, 16 bytes long.
Data: <ÀO'ƒÿ > C0 4F 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FF8326F6E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001FF83273F30, 16 bytes long.
Data: < O'ƒÿ > 98 4F 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FF83273E40, 16 bytes long.
Data: <pO'ƒÿ > 70 4F 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FF83274340, 16 bytes long.
Data: <HO'ƒÿ > 48 4F 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FF832742F0, 16 bytes long.
Data: < O'ƒÿ > 20 4F 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FF8326E4B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001FF832741B0, 16 bytes long.
Data: <h[%ƒÿ > 68 5B 25 83 FF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FF83270040, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001FF83274570, 16 bytes long.
Data: <@[%ƒÿ > 40 5B 25 83 FF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FF83273DF0, 16 bytes long.
Data: < [%ƒÿ > 18 5B 25 83 FF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FF83274660, 16 bytes long.
Data: <ðZ%ƒÿ > F0 5A 25 83 FF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FF83274520, 16 bytes long.
Data: <ÈZ%ƒÿ > C8 5A 25 83 FF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FF83274890, 16 bytes long.
Data: < Z%ƒÿ > A0 5A 25 83 FF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FF832742A0, 16 bytes long.
Data: <xZ%ƒÿ > 78 5A 25 83 FF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FF8326FE60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001FF83274480, 16 bytes long.
Data: <PZ%ƒÿ > 50 5A 25 83 FF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FF83255A50, 320 bytes long.
Data: <€D'ƒÿ `þ&ƒÿ > 80 44 27 83 FF 01 00 00 60 FE 26 83 FF 01 00 00
{268} normal block at 0x000001FF83273DA0, 16 bytes long.
Data: < O'ƒÿ > 00 4F 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FF83273F80, 16 bytes long.
Data: <ØN'ƒÿ > D8 4E 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FF8326FE00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001FF83274BB0, 16 bytes long.
Data: <°N'ƒÿ > B0 4E 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FF8326F860, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001FF83273D50, 16 bytes long.
Data: <øM'ƒÿ > F8 4D 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FF832744D0, 16 bytes long.
Data: <ÐM'ƒÿ > D0 4D 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FF83274B60, 16 bytes long.
Data: <¨M'ƒÿ > A8 4D 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FF83274840, 16 bytes long.
Data: <€M'ƒÿ > 80 4D 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FF83274250, 16 bytes long.
Data: <XM'ƒÿ > 58 4D 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FF832740C0, 16 bytes long.
Data: <0M'ƒÿ > 30 4D 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FF83274C50, 16 bytes long.
Data: <àæ&ƒÿ > E0 E6 26 83 FF 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001FF8326E6E0, 40 bytes long.
Data: <PL'ƒÿ `Gô„ÿ > 50 4C 27 83 FF 01 00 00 60 47 F4 84 FF 01 00 00
{254} normal block at 0x000001FF832747F0, 16 bytes long.
Data: < M'ƒÿ > 10 4D 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001FF83273D00, 16 bytes long.
Data: <èL'ƒÿ > E8 4C 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001FF8326FAA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001FF83274B10, 16 bytes long.
Data: <ÀL'ƒÿ > C0 4C 27 83 FF 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001FF83274CC0, 992 bytes long.
Data: < K'ƒÿ  ú&ƒÿ > 10 4B 27 83 FF 01 00 00 A0 FA 26 83 FF 01 00 00
{86} normal block at 0x000001FF8326F620, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001FF83269DF0, 16 bytes long.
Data: <Ðã&ƒÿ > D0 E3 26 83 FF 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001FF8326E3D0, 40 bytes long.
Data: <ð&ƒÿ ö&ƒÿ > F0 9D 26 83 FF 01 00 00 20 F6 26 83 FF 01 00 00
{63} normal block at 0x000001FF83269170, 16 bytes long.
Data: <€êhö > 80 EA 8D 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FF83269670, 16 bytes long.
Data: <@éhö > 40 E9 8D 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FF83269990, 16 bytes long.
Data: <øWŠhö > F8 57 8A 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FF83269080, 16 bytes long.
Data: <ØWŠhö > D8 57 8A 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FF83269530, 16 bytes long.
Data: <P Šhö > 50 04 8A 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FF832698F0, 16 bytes long.
Data: <0 Šhö > 30 04 8A 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001FF83269350, 16 bytes long.
Data: <à Šhö > E0 02 8A 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001FF832691C0, 16 bytes long.
Data: < Šhö > 10 04 8A 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001FF832690D0, 16 bytes long.
Data: <p Šhö > 70 04 8A 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001FF83269BC0, 16 bytes long.
Data: < À hö > 18 C0 88 68 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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