Task 38582684
| Name | PFKFB3_A39_A10_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2889_1 |
| Workunit | 31545798 |
| Created | 13 Dec 2025, 9:37:40 UTC |
| Sent | 13 Dec 2025, 9:37:44 UTC |
| Report deadline | 18 Dec 2025, 9:37:44 UTC |
| Received | 14 Dec 2025, 9:13:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630601 |
| Run time | 6 hours 54 min 53 sec |
| CPU time | 5 hours 57 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,214.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 769.17 MB |
| Peak swap size | 6.95 GB |
| Peak disk usage | 3.61 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:39:12 (49660): wrapper (7.9.26016): starting
04:39:12 (49660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
04:39:14 (49660): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:39:14 (49660): 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\3\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\3\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) : {3835148} normal block at 0x0000019BEBE2B770, 8 bytes long.
Data: < | > 00 00 7C ED 9B 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000019BEBE1C520, 1080 bytes long.
Data: < , > D8 CA 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019BEBE1F970, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:00:03 (80264): wrapper (7.9.26016): starting
00:00:03 (80264): 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\3\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
04:11:40 (80264): C:/Windows/system32/cmd.exe exited; CPU time 12168.140625
04:11:40 (80264): 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: 303846542 bytes.
Dumping objects ->
{1584} normal block at 0x00000239B79AD7B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1573} normal block at 0x00000239B79AD740, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x00000239B79AD6D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1551} normal block at 0x00000239B79AD660, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x00000239B79AD4A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1509} normal block at 0x00000239B79A0470, 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) : {1496} normal block at 0x00000239B79B5840, 8 bytes long.
Data: < = 9 > 00 00 3D B9 39 02 00 00
{303} normal block at 0x00000239B79B61F0, 8 bytes long.
Data: < h 9 > 10 68 9B B7 39 02 00 00
{294} normal block at 0x00000239B79A03E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000239B79B59D0, 16 bytes long.
Data: < g 9 > 18 67 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000239B79B57A0, 16 bytes long.
Data: < f 9 > F0 66 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000239B79AF560, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000239B79B5750, 16 bytes long.
Data: < f 9 > C8 66 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000239B79B56B0, 16 bytes long.
Data: < f 9 > A0 66 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000239B79B54D0, 16 bytes long.
Data: <xf 9 > 78 66 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000239B79B5DE0, 16 bytes long.
Data: <Pf 9 > 50 66 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000239B79AD900, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000239B79B5480, 16 bytes long.
Data: < 9 > D8 E0 99 B7 39 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000239B79AFAA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000239B79B60B0, 16 bytes long.
Data: < 9 > B0 E0 99 B7 39 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000239B79B5C50, 16 bytes long.
Data: < 9 > 88 E0 99 B7 39 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000239B79B6010, 16 bytes long.
Data: <` 9 > 60 E0 99 B7 39 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000239B79B5570, 16 bytes long.
Data: <8 9 > 38 E0 99 B7 39 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000239B79B5D90, 16 bytes long.
Data: < 9 > 10 E0 99 B7 39 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000239B79B5E80, 16 bytes long.
Data: < 9 > E8 DF 99 B7 39 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000239B79AF2C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000239B79B6100, 16 bytes long.
Data: < 9 > C0 DF 99 B7 39 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000239B799DFC0, 320 bytes long.
Data: < a 9 9 > 00 61 9B B7 39 02 00 00 C0 F2 9A B7 39 02 00 00
{273} normal block at 0x00000239B79B5930, 16 bytes long.
Data: <0f 9 > 30 66 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000239B79B5C00, 16 bytes long.
Data: < f 9 > 08 66 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000239B79AF8C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000239B79B5660, 16 bytes long.
Data: < e 9 > E0 65 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000239B79AF3E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000239B79B5A20, 16 bytes long.
Data: <(e 9 > 28 65 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000239B79B5FC0, 16 bytes long.
Data: < e 9 > 00 65 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000239B79B61A0, 16 bytes long.
Data: < d 9 > D8 64 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000239B79B5430, 16 bytes long.
Data: < d 9 > B0 64 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000239B79B5610, 16 bytes long.
Data: < d 9 > 88 64 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000239B79B6380, 16 bytes long.
Data: <`d 9 > 60 64 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000239B79B5520, 16 bytes long.
Data: < 9 > F0 D5 9A B7 39 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000239B79AD5F0, 40 bytes long.
Data: < U 9 p 9 > 20 55 9B B7 39 02 00 00 70 04 9A B7 39 02 00 00
{259} normal block at 0x00000239B79B55C0, 16 bytes long.
Data: <@d 9 > 40 64 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000239B79B57F0, 16 bytes long.
Data: < d 9 > 18 64 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000239B79AFEC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000239B79B5CA0, 16 bytes long.
Data: < c 9 > F0 63 9B B7 39 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000239B79B63F0, 992 bytes long.
Data: < \ 9 9 > A0 5C 9B B7 39 02 00 00 C0 FE 9A B7 39 02 00 00
{91} normal block at 0x00000239B79AF200, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000239B79AADD0, 16 bytes long.
Data: < 9 > 20 D8 9A B7 39 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000239B79AD820, 40 bytes long.
Data: < 9 9 > D0 AD 9A B7 39 02 00 00 00 F2 9A B7 39 02 00 00
{68} normal block at 0x00000239B79AB6E0, 16 bytes long.
Data: < ! > 80 EA 21 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000239B79AB4B0, 16 bytes long.
Data: <@ ! > 40 E9 21 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000239B79AB960, 16 bytes long.
Data: < W > F8 57 1E 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000239B79AACE0, 16 bytes long.
Data: < W > D8 57 1E 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000239B79AAEC0, 16 bytes long.
Data: <P > 50 04 1E 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000239B79AB000, 16 bytes long.
Data: <0 > 30 04 1E 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000239B79AAD80, 16 bytes long.
Data: < > E0 02 1E 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000239B79AB550, 16 bytes long.
Data: < > 10 04 1E 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000239B79ABA50, 16 bytes long.
Data: <p > 70 04 1E 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000239B79AB410, 16 bytes long.
Data: < > 18 C0 1C 91 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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