Task 38584732
| Name | PFKFB3_A03_A38_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1109_1 |
| Workunit | 31546533 |
| Created | 17 Dec 2025, 22:45:10 UTC |
| Sent | 17 Dec 2025, 22:45:12 UTC |
| Report deadline | 22 Dec 2025, 22:45:12 UTC |
| Received | 18 Dec 2025, 23:49:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616170 |
| Run time | 6 hours 50 min 4 sec |
| CPU time | 6 hours 50 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,506.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 778.56 MB |
| Peak swap size | 10.05 GB |
| Peak disk usage | 3.96 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:03:37 (3764): wrapper (7.9.26016): starting
00:03:37 (3764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A38_0.pdb
QB_A03_A38_0.xml
QB_A03_A38_equil.pdb
QB_A03_A38.inpcrd
QB_A03_A38_input.yaml
QB_A03_A38_mdlambda.pdb
QB_A03_A38_min.pdb
QB_A03_A38_npt.pdb
QB_A03_A38.pdb
QB_A03_A38.prmtop
QB_A03_A38_sys.xml
QB_A03_A38_therm.pdb
run.bat
run.sh
00:03:39 (3764): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:03:39 (3764): 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) : {3835160} normal block at 0x0000026D54CFDCC0, 8 bytes long.
Data: < Tm > 00 00 CC 54 6D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000026D54CED6A0, 1080 bytes long.
Data: <X= > 58 3D 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026D54CF0E60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:57:03 (13504): wrapper (7.9.26016): starting
21:57:03 (13504): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1505} normal block at 0x0000027EE49F8680, 8 bytes long.
Data: < ~ > 00 00 F5 E4 7E 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000027EE49F9670, 1080 bytes long.
Data: < ? > F0 3F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:55:41 (18952): wrapper (7.9.26016): starting
23:55:41 (18952): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi… esistente.
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
00:08:25 (18952): C:/Windows/system32/cmd.exe exited; CPU time 663.328125
00:08:25 (18952): 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: 12483244 bytes.
Dumping objects ->
{1593} normal block at 0x00000218032F5700, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x00000218032F5620, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x00000218032F5070, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1560} normal block at 0x00000218032F51C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x00000218032F5460, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1518} normal block at 0x00000218032F0AC0, 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) : {1505} normal block at 0x00000218032F6440, 8 bytes long.
Data: < > 00 00 7F 03 18 02 00 00
{306} normal block at 0x00000218032F5B80, 8 bytes long.
Data: < k/ > F0 6B 2F 03 18 02 00 00
{297} normal block at 0x00000218032E2630, 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 0x00000218032F59A0, 16 bytes long.
Data: < j/ > F8 6A 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000218032F5F90, 16 bytes long.
Data: < j/ > D0 6A 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000218032F1850, 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 0x00000218032F6490, 16 bytes long.
Data: < j/ > A8 6A 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000218032F59F0, 16 bytes long.
Data: < j/ > 80 6A 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000218032F6710, 16 bytes long.
Data: <Xj/ > 58 6A 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000218032F5E00, 16 bytes long.
Data: <0j/ > 30 6A 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000218032F53F0, 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 0x00000218032F5900, 16 bytes long.
Data: < - > F8 F1 2D 03 18 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000218032F0DD0, 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 0x00000218032F60D0, 16 bytes long.
Data: < - > D0 F1 2D 03 18 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000218032F6260, 16 bytes long.
Data: < - > A8 F1 2D 03 18 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000218032F5DB0, 16 bytes long.
Data: < - > 80 F1 2D 03 18 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000218032F5D60, 16 bytes long.
Data: <X - > 58 F1 2D 03 18 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000218032F58B0, 16 bytes long.
Data: <0 - > 30 F1 2D 03 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000218032F6580, 16 bytes long.
Data: < - > 08 F1 2D 03 18 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000218032F1130, 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 0x00000218032F63F0, 16 bytes long.
Data: < - > E0 F0 2D 03 18 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000218032DF0E0, 320 bytes long.
Data: < c/ 0 / > F0 63 2F 03 18 02 00 00 30 11 2F 03 18 02 00 00
{276} normal block at 0x00000218032F5C20, 16 bytes long.
Data: < j/ > 10 6A 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000218032F63A0, 16 bytes long.
Data: < i/ > E8 69 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000218032F1730, 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 0x00000218032F6350, 16 bytes long.
Data: < i/ > C0 69 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000218032F1790, 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 0x00000218032F5EF0, 16 bytes long.
Data: < i/ > 08 69 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000218032F6080, 16 bytes long.
Data: < h/ > E0 68 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000218032F5F40, 16 bytes long.
Data: < h/ > B8 68 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000218032F6760, 16 bytes long.
Data: < h/ > 90 68 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000218032F5EA0, 16 bytes long.
Data: <hh/ > 68 68 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000218032F61C0, 16 bytes long.
Data: <@h/ > 40 68 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000218032F5860, 16 bytes long.
Data: < U/ > B0 55 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000218032F55B0, 40 bytes long.
Data: <`X/ / > 60 58 2F 03 18 02 00 00 C0 0A 2F 03 18 02 00 00
{262} normal block at 0x00000218032F5E50, 16 bytes long.
Data: < h/ > 20 68 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000218032F66C0, 16 bytes long.
Data: < g/ > F8 67 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000218032F0F50, 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 0x00000218032F65D0, 16 bytes long.
Data: < g/ > D0 67 2F 03 18 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000218032F67D0, 992 bytes long.
Data: < e/ P / > D0 65 2F 03 18 02 00 00 50 0F 2F 03 18 02 00 00
{94} normal block at 0x00000218032F15B0, 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 0x00000218032ED9E0, 16 bytes long.
Data: <p - > 70 ED 2D 03 18 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000218032DED70, 40 bytes long.
Data: < . / > E0 D9 2E 03 18 02 00 00 B0 15 2F 03 18 02 00 00
{71} normal block at 0x00000218032ED760, 16 bytes long.
Data: < P > 80 EA C8 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000218032ED670, 16 bytes long.
Data: <@ P > 40 E9 C8 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000218032ED990, 16 bytes long.
Data: < W P > F8 57 C5 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000218032EE070, 16 bytes long.
Data: < W P > D8 57 C5 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000218032ED580, 16 bytes long.
Data: <P P > 50 04 C5 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000218032EDBC0, 16 bytes long.
Data: <0 P > 30 04 C5 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000218032ED530, 16 bytes long.
Data: < P > E0 02 C5 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000218032EDF80, 16 bytes long.
Data: < P > 10 04 C5 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000218032EDE90, 16 bytes long.
Data: <p P > 70 04 C5 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000218032EDE40, 16 bytes long.
Data: < P > 18 C0 C3 50 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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