Task 38583581
| Name | PFKFB3_A01_A16_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8302_0 |
| Workunit | 31547678 |
| Created | 14 Dec 2025, 9:35:18 UTC |
| Sent | 14 Dec 2025, 9:35:23 UTC |
| Report deadline | 19 Dec 2025, 9:35:23 UTC |
| Received | 17 Dec 2025, 22:35:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 590077 |
| Run time | 13 hours 29 min 38 sec |
| CPU time | 13 hours 29 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,702.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 701.10 MB |
| Peak swap size | 2.29 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
04:01:37 (24352): wrapper (7.9.26016): starting
04:01:37 (24352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A16_0.pdb
QB_A01_A16_0.xml
QB_A01_A16_equil.pdb
QB_A01_A16.inpcrd
QB_A01_A16_input.yaml
QB_A01_A16_mdlambda.pdb
QB_A01_A16_min.pdb
QB_A01_A16_npt.pdb
QB_A01_A16.pdb
QB_A01_A16.prmtop
QB_A01_A16_sys.xml
QB_A01_A16_therm.pdb
run.bat
run.sh
04:01:47 (24352): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:01:47 (24352): 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) : {3835178} normal block at 0x000001E3C8A08260, 8 bytes long.
Data: < + > 00 00 2B CA E3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001E3CA532340, 1080 bytes long.
Data: < f 0 > 18 66 00 00 CD CD CD CD 30 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E3C8A11780, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:05:28 (16652): wrapper (7.9.26016): starting
12:05:28 (16652): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849861} normal block at 0x0000029441038BE0, 8 bytes long.
Data: < B > 00 00 B0 42 94 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x0000029442D32B70, 1080 bytes long.
Data: <lQ > 6C 51 00 00 CD CD CD CD 10 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029441042330, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:28:43 (10720): wrapper (7.9.26016): starting
17:28:43 (10720): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849861} normal block at 0x00000263D7406B70, 8 bytes long.
Data: < ; c > 00 00 3B D7 63 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x00000263D74EEB70, 1080 bytes long.
Data: < v > B0 76 00 00 CD CD CD CD F8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000263D74115E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:22:50 (21964): wrapper (7.9.26016): starting
19:22:50 (21964): 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\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
20:14:10 (21964): C:/Windows/system32/cmd.exe exited; CPU time 2895.140625
20:14:10 (21964): 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: 64980564 bytes.
Dumping objects ->
{3849949} normal block at 0x000001C72C0416B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849938} normal block at 0x000001C72C041410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849927} normal block at 0x000001C72C040D80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849916} normal block at 0x000001C72C0412C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849905} normal block at 0x000001C72C0413A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849874} normal block at 0x000001C72C13BB00, 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) : {3849861} normal block at 0x000001C72A5F69A0, 8 bytes long.
Data: < Z*Ç > 00 00 5A 2A C7 01 00 00
{3848632} normal block at 0x000001C72A5F6950, 8 bytes long.
Data: < þ ,Ç > 00 FE 10 2C C7 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C72A600480, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C72A5E5F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001C72A602280, 16 bytes long.
Data: <È:`*Ç > C8 3A 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C72A601EC0, 16 bytes long.
Data: < :`*Ç > A0 3A 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C72A5FD2F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001C72A6017E0, 16 bytes long.
Data: <x:`*Ç > 78 3A 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C72A602230, 16 bytes long.
Data: <P:`*Ç > 50 3A 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C72A602190, 16 bytes long.
Data: <(:`*Ç > 28 3A 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C72A601C40, 16 bytes long.
Data: < :`*Ç > 00 3A 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C72A5FB6D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001C72A601920, 16 bytes long.
Data: <¨^^*Ç > A8 5E 5E 2A C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C72A5FDB90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001C72A601BA0, 16 bytes long.
Data: < ^^*Ç > 80 5E 5E 2A C7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C72A601C90, 16 bytes long.
Data: <X^^*Ç > 58 5E 5E 2A C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C72A601470, 16 bytes long.
Data: <0^^*Ç > 30 5E 5E 2A C7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C72A6019C0, 16 bytes long.
Data: < ^^*Ç > 08 5E 5E 2A C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C72A601970, 16 bytes long.
Data: <à]^*Ç > E0 5D 5E 2A C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C72A601D80, 16 bytes long.
Data: <¸]^*Ç > B8 5D 5E 2A C7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C72A5FCE70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001C72A601B50, 16 bytes long.
Data: < ]^*Ç > 90 5D 5E 2A C7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C72A5E5D90, 320 bytes long.
Data: <P `*Ç pÎ_*Ç > 50 1B 60 2A C7 01 00 00 70 CE 5F 2A C7 01 00 00
{270} normal block at 0x000001C72A602320, 16 bytes long.
Data: <à9`*Ç > E0 39 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C72A601650, 16 bytes long.
Data: <¸9`*Ç > B8 39 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C72A5FD0B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001C72A602050, 16 bytes long.
Data: < 9`*Ç > 90 39 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C72A5FD590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001C72A601A60, 16 bytes long.
Data: <Ø8`*Ç > D8 38 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C72A601560, 16 bytes long.
Data: <°8`*Ç > B0 38 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C72A6020A0, 16 bytes long.
Data: < 8`*Ç > 88 38 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C72A601D30, 16 bytes long.
Data: <`8`*Ç > 60 38 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C72A601830, 16 bytes long.
Data: <88`*Ç > 38 38 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C72A601FB0, 16 bytes long.
Data: < 8`*Ç > 10 38 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C72A601E70, 16 bytes long.
Data: < µ_*Ç > 80 B5 5F 2A C7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C72A5FB580, 40 bytes long.
Data: <p `*Ç » ,Ç > 70 1E 60 2A C7 01 00 00 00 BB 13 2C C7 01 00 00
{256} normal block at 0x000001C72A601BF0, 16 bytes long.
Data: <ð7`*Ç > F0 37 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C72A601A10, 16 bytes long.
Data: <È7`*Ç > C8 37 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C72A5FDB30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001C72A601600, 16 bytes long.
Data: < 7`*Ç > A0 37 60 2A C7 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001C72A6037A0, 992 bytes long.
Data: < `*Ç 0Û_*Ç > 00 16 60 2A C7 01 00 00 30 DB 5F 2A C7 01 00 00
{88} normal block at 0x000001C72A5FD530, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001C72A5F66D0, 16 bytes long.
Data: <°·_*Ç > B0 B7 5F 2A C7 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001C72A5FB7B0, 40 bytes long.
Data: <Ðf_*Ç 0Õ_*Ç > D0 66 5F 2A C7 01 00 00 30 D5 5F 2A C7 01 00 00
{65} normal block at 0x000001C72A5F6720, 16 bytes long.
Data: < ể÷ > 80 EA CC 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C72A5F7030, 16 bytes long.
Data: <@é̉÷ > 40 E9 CC 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C72A5F67C0, 16 bytes long.
Data: <øWɉ÷ > F8 57 C9 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C72A5F6A90, 16 bytes long.
Data: <ØWɉ÷ > D8 57 C9 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C72A5F6BD0, 16 bytes long.
Data: <P ɉ÷ > 50 04 C9 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C72A5F6680, 16 bytes long.
Data: <0 ɉ÷ > 30 04 C9 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C72A5F6630, 16 bytes long.
Data: <à ɉ÷ > E0 02 C9 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C72A5F7260, 16 bytes long.
Data: < ɉ÷ > 10 04 C9 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C72A5F6A40, 16 bytes long.
Data: <p ɉ÷ > 70 04 C9 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C72A5F6E50, 16 bytes long.
Data: < Àlj÷ > 18 C0 C7 89 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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