Task 38582672
| Name | PFKFB3_A03_A29_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5519_0 |
| Workunit | 31546948 |
| Created | 13 Dec 2025, 9:23:33 UTC |
| Sent | 13 Dec 2025, 9:23:45 UTC |
| Report deadline | 18 Dec 2025, 9:23:45 UTC |
| Received | 13 Dec 2025, 23:13:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 607153 |
| Run time | 8 hours 10 min 26 sec |
| CPU time | 8 hours 10 min 26 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 | 764.67 MB |
| Peak swap size | 9.85 GB |
| Peak disk usage | 4.62 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
16:39:44 (6496): wrapper (7.9.26016): starting
16:39:44 (6496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A29_0.pdb
QB_A03_A29_0.xml
QB_A03_A29_equil.pdb
QB_A03_A29.inpcrd
QB_A03_A29_input.yaml
QB_A03_A29_mdlambda.pdb
QB_A03_A29_min.pdb
QB_A03_A29_npt.pdb
QB_A03_A29.pdb
QB_A03_A29.prmtop
QB_A03_A29_sys.xml
QB_A03_A29_therm.pdb
run.bat
run.sh
16:39:50 (6496): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:39:50 (6496): 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 0x000002D815887EF0, 8 bytes long.
Data: < | > 00 00 7C 15 D8 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000002D81748E590, 1080 bytes long.
Data: <| > 7C 1C 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002D8158912F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:56:34 (9116): wrapper (7.9.26016): starting
16:56:35 (9116): 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 0x000001D59E1F75B0, 8 bytes long.
Data: < > 00 00 A9 9F D5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848627} normal block at 0x000001D59FE08F30, 1080 bytes long.
Data: < T > 0C 19 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D59E200C70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:17:12 (8572): wrapper (7.9.26016): starting
18:17:12 (8572): 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 0x0000013FA5C88070, 8 bytes long.
Data: < ? > 00 00 BE A5 3F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848627} normal block at 0x0000013FA79F1500, 1080 bytes long.
Data: <$ > 24 02 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000013FA5C912E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:38:49 (6556): wrapper (7.9.26016): starting
18:38:49 (6556): 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
01:12:02 (6556): C:/Windows/system32/cmd.exe exited; CPU time 24026.578125
01:12:02 (6556): 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: 341420503 bytes.
Dumping objects ->
{3849990} normal block at 0x0000022073E10A00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849979} normal block at 0x0000022073E10B50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849968} normal block at 0x0000022073E10AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849957} normal block at 0x0000022073E113A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849946} normal block at 0x0000022073E10F40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849915} normal block at 0x0000022073EBADA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849904} normal block at 0x0000022073F609D0, 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 0x0000022072147990, 8 bytes long.
Data: < r > 00 00 10 72 20 02 00 00
{3849255} normal block at 0x0000022073F60E80, 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 0x00000220721480C0, 8 bytes long.
Data: <°È"r > B0 C8 22 72 20 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022072151420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002207214D170, 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 0x0000022072152690, 16 bytes long.
Data: <È6 r > C8 36 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022072152640, 16 bytes long.
Data: < 6 r > A0 36 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002207214D570, 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 0x0000022072152EB0, 16 bytes long.
Data: <x6 r > 78 36 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022072152C80, 16 bytes long.
Data: <P6 r > 50 36 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022072152AA0, 16 bytes long.
Data: <(6 r > 28 36 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000220721525F0, 16 bytes long.
Data: < 6 r > 00 36 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002207214C0F0, 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 0x00000220721525A0, 16 bytes long.
Data: < Ñ r > 08 D1 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002207214DCF0, 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 0x0000022072152960, 16 bytes long.
Data: <àÐ r > E0 D0 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022072152500, 16 bytes long.
Data: <¸Ð r > B8 D0 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022072152E60, 16 bytes long.
Data: <Ð r > 90 D0 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022072152460, 16 bytes long.
Data: <hÐ r > 68 D0 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022072152410, 16 bytes long.
Data: <@Ð r > 40 D0 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022072152280, 16 bytes long.
Data: < Ð r > 18 D0 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002207214DC90, 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 0x0000022072152780, 16 bytes long.
Data: <ðÏ r > F0 CF 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002207214CFF0, 320 bytes long.
Data: <€' r Ü r > 80 27 15 72 20 02 00 00 90 DC 14 72 20 02 00 00
{268} normal block at 0x0000022072152E10, 16 bytes long.
Data: <à5 r > E0 35 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022072152D20, 16 bytes long.
Data: <¸5 r > B8 35 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002207214D930, 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 0x0000022072152230, 16 bytes long.
Data: <5 r > 90 35 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002207214DFF0, 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 0x00000220721523C0, 16 bytes long.
Data: <Ø4 r > D8 34 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022072152870, 16 bytes long.
Data: <°4 r > B0 34 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022072152B90, 16 bytes long.
Data: < 4 r > 88 34 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022072152AF0, 16 bytes long.
Data: <`4 r > 60 34 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022072152730, 16 bytes long.
Data: <84 r > 38 34 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022072152910, 16 bytes long.
Data: < 4 r > 10 34 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022072153180, 16 bytes long.
Data: < ¿ r > A0 BF 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002207214BFA0, 40 bytes long.
Data: <€1 r  ­ës > 80 31 15 72 20 02 00 00 A0 AD EB 73 20 02 00 00
{254} normal block at 0x0000022072152A50, 16 bytes long.
Data: <ð3 r > F0 33 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022072153130, 16 bytes long.
Data: <È3 r > C8 33 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002207214DA50, 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 0x00000220721528C0, 16 bytes long.
Data: < 3 r > A0 33 15 72 20 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000220721533A0, 992 bytes long.
Data: <À( r PÚ r > C0 28 15 72 20 02 00 00 50 DA 14 72 20 02 00 00
{86} normal block at 0x000002207214D810, 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 0x0000022072147940, 16 bytes long.
Data: <0Æ r > 30 C6 14 72 20 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000002207214C630, 40 bytes long.
Data: <@y r Ø r > 40 79 14 72 20 02 00 00 10 D8 14 72 20 02 00 00
{63} normal block at 0x0000022072147D00, 16 bytes long.
Data: <€êr ÷ > 80 EA 72 06 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022072147760, 16 bytes long.
Data: <@ér ÷ > 40 E9 72 06 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022072147620, 16 bytes long.
Data: <øWo ÷ > F8 57 6F 06 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022072147580, 16 bytes long.
Data: <ØWo ÷ > D8 57 6F 06 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022072148070, 16 bytes long.
Data: <P o ÷ > 50 04 6F 06 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022072147530, 16 bytes long.
Data: <0 o ÷ > 30 04 6F 06 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000220721475D0, 16 bytes long.
Data: <à o ÷ > E0 02 6F 06 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000220721478F0, 16 bytes long.
Data: < o ÷ > 10 04 6F 06 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000022072147850, 16 bytes long.
Data: <p o ÷ > 70 04 6F 06 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000022072147AD0, 16 bytes long.
Data: < Àm ÷ > 18 C0 6D 06 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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