Task 38584762
| Name | PFKFB3_A14_A08_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6263_0 |
| Workunit | 31548279 |
| Created | 17 Dec 2025, 23:43:53 UTC |
| Sent | 17 Dec 2025, 23:43:55 UTC |
| Report deadline | 22 Dec 2025, 23:43:55 UTC |
| Received | 18 Dec 2025, 9:16:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648090 |
| Run time | 6 hours 34 min 36 sec |
| CPU time | 6 hours 34 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,850.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 775.45 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:46:09 (23504): wrapper (7.9.26016): starting
18:46:09 (23504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
18:46:11 (23504): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:46:11 (23504): 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\22\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\22\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) : {3835171} normal block at 0x00000163BFF4E560, 8 bytes long.
Data: < ? c > 00 00 3F C0 63 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x00000163BFF3DAB0, 1080 bytes long.
Data: <p > 70 17 00 00 CD CD CD CD B0 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000163BFF40FF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:02:10 (26380): wrapper (7.9.26016): starting
02:02:10 (26380): 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\22\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
04:11:38 (26380): C:/Windows/system32/cmd.exe exited; CPU time 7675.062500
04:11:38 (26380): 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: 159837945 bytes.
Dumping objects ->
{1600} normal block at 0x0000018AFE064270, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1589} normal block at 0x0000018AFE0643C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1578} normal block at 0x0000018AFE064120, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1567} normal block at 0x0000018AFE0640B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x0000018AFE0645F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1525} normal block at 0x0000018AFE050230, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1514} normal block at 0x0000018AFE04D630, 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) : {1511} normal block at 0x0000018AFE065DC0, 8 bytes long.
Data: < > 00 00 03 FE 8A 01 00 00
{907} normal block at 0x0000018AFE04E2C0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{313} normal block at 0x0000018AFE066360, 8 bytes long.
Data: < o > 20 6F 06 FE 8A 01 00 00
{304} normal block at 0x0000018AFE0528B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x0000018AFE065D70, 16 bytes long.
Data: <(n > 28 6E 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000018AFE066860, 16 bytes long.
Data: < n > 00 6E 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000018AFE060450, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x0000018AFE0661D0, 16 bytes long.
Data: < m > D8 6D 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000018AFE066680, 16 bytes long.
Data: < m > B0 6D 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000018AFE066270, 16 bytes long.
Data: < m > 88 6D 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018AFE065B90, 16 bytes long.
Data: <`m > 60 6D 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000018AFE064350, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x0000018AFE066400, 16 bytes long.
Data: < > 88 B8 04 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018AFE060510, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x0000018AFE066180, 16 bytes long.
Data: <` > 60 B8 04 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018AFE065B40, 16 bytes long.
Data: <8 > 38 B8 04 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018AFE065D20, 16 bytes long.
Data: < > 10 B8 04 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018AFE066950, 16 bytes long.
Data: < > E8 B7 04 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018AFE066A90, 16 bytes long.
Data: < > C0 B7 04 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018AFE066810, 16 bytes long.
Data: < > 98 B7 04 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018AFE05F850, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x0000018AFE066A40, 16 bytes long.
Data: <p > 70 B7 04 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018AFE04B770, 320 bytes long.
Data: <@j P > 40 6A 06 FE 8A 01 00 00 50 F8 05 FE 8A 01 00 00
{283} normal block at 0x0000018AFE065FA0, 16 bytes long.
Data: <@m > 40 6D 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018AFE065E60, 16 bytes long.
Data: < m > 18 6D 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018AFE0603F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x0000018AFE0660E0, 16 bytes long.
Data: < l > F0 6C 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018AFE05FFD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x0000018AFE065F50, 16 bytes long.
Data: <8l > 38 6C 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018AFE066630, 16 bytes long.
Data: < l > 10 6C 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018AFE0663B0, 16 bytes long.
Data: < k > E8 6B 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018AFE0665E0, 16 bytes long.
Data: < k > C0 6B 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018AFE0669F0, 16 bytes long.
Data: < k > 98 6B 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018AFE065BE0, 16 bytes long.
Data: <pk > 70 6B 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018AFE065CD0, 16 bytes long.
Data: < A > 90 41 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018AFE064190, 40 bytes long.
Data: < \ 0 > D0 5C 06 FE 8A 01 00 00 30 02 05 FE 8A 01 00 00
{269} normal block at 0x0000018AFE066540, 16 bytes long.
Data: <Pk > 50 6B 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018AFE0662C0, 16 bytes long.
Data: <(k > 28 6B 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018AFE05F8B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x0000018AFE066130, 16 bytes long.
Data: < k > 00 6B 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018AFE066B00, 992 bytes long.
Data: <0a > 30 61 06 FE 8A 01 00 00 B0 F8 05 FE 8A 01 00 00
{101} normal block at 0x0000018AFE05FF10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x0000018AFE05D690, 16 bytes long.
Data: <0D > 30 44 06 FE 8A 01 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x0000018AFE064430, 40 bytes long.
Data: < > 90 D6 05 FE 8A 01 00 00 10 FF 05 FE 8A 01 00 00
{78} normal block at 0x0000018AFE05D640, 16 bytes long.
Data: < U > 80 EA 55 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000018AFE05DA50, 16 bytes long.
Data: <@ U > 40 E9 55 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000018AFE05E450, 16 bytes long.
Data: < WR > F8 57 52 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000018AFE05D870, 16 bytes long.
Data: < WR > D8 57 52 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000018AFE05DB40, 16 bytes long.
Data: <P R > 50 04 52 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000018AFE05E1D0, 16 bytes long.
Data: <0 R > 30 04 52 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000018AFE05E0E0, 16 bytes long.
Data: < R > E0 02 52 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000018AFE05E180, 16 bytes long.
Data: < R > 10 04 52 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018AFE05DB90, 16 bytes long.
Data: <p R > 70 04 52 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018AFE05D5F0, 16 bytes long.
Data: < P > 18 C0 50 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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