Task 38583186
| Name | PFKFB3_A06_A09_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND4440_0 |
| Workunit | 31547360 |
| Created | 13 Dec 2025, 21:45:20 UTC |
| Sent | 13 Dec 2025, 21:45:29 UTC |
| Report deadline | 18 Dec 2025, 21:45:29 UTC |
| Received | 14 Dec 2025, 5:32:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627320 |
| Run time | 7 hours 39 min 21 sec |
| CPU time | 7 hours 39 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 40,969.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 835.99 MB |
| Peak swap size | 25.25 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:48:30 (37528): wrapper (7.9.26016): starting
13:48:30 (37528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A09_0.pdb
QB_A06_A09_0.xml
QB_A06_A09_equil.pdb
QB_A06_A09.inpcrd
QB_A06_A09_input.yaml
QB_A06_A09_mdlambda.pdb
QB_A06_A09_min.pdb
QB_A06_A09_npt.pdb
QB_A06_A09.pdb
QB_A06_A09.prmtop
QB_A06_A09_sys.xml
QB_A06_A09_therm.pdb
run.bat
run.sh
13:48:33 (37528): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:48:33 (37528): 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 'U:\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 'U:\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.
17:12:41 (28464): wrapper (7.9.26016): starting
17:12:41 (28464): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file U:\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
21:29:14 (28464): C:/Windows/system32/cmd.exe exited; CPU time 18021.015625
21:29:14 (28464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 258013011 bytes.
Dumping objects ->
{1584} normal block at 0x000001EBF6B915E0, 48 bytes long.
Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{1573} normal block at 0x000001EBF6B910A0, 48 bytes long.
Data: <HOME=U:\ProgramD> 48 4F 4D 45 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x000001EBF6B91420, 48 bytes long.
Data: <TMP=U:\ProgramDa> 54 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 61
{1551} normal block at 0x000001EBF6B912D0, 48 bytes long.
Data: <TEMP=U:\ProgramD> 54 45 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x000001EBF6B91260, 48 bytes long.
Data: <TMPDIR=U:\Progra> 54 4D 50 44 49 52 3D 55 3A 5C 50 72 6F 67 72 61
{1509} normal block at 0x000001EBF6B928B0, 64 bytes long.
Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{1498} normal block at 0x000001EBF6B81D70, 85 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) : {1495} normal block at 0x000001EBF6B98020, 8 bytes long.
Data: < > 00 00 B5 F6 EB 01 00 00
{893} normal block at 0x000001EBF6B83250, 85 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 0x000001EBF6B982F0, 8 bytes long.
Data: < q > A0 71 B9 F6 EB 01 00 00
{304} normal block at 0x000001EBF6B7F640, 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 0x000001EBF6B97FD0, 16 bytes long.
Data: < > E8 8A B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001EBF6B97EE0, 16 bytes long.
Data: < > C0 8A B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001EBF6B90120, 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 0x000001EBF6B98520, 16 bytes long.
Data: < > 98 8A B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001EBF6B982A0, 16 bytes long.
Data: <p > 70 8A B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EBF6B984D0, 16 bytes long.
Data: <H > 48 8A B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EBF6B980C0, 16 bytes long.
Data: < > 20 8A B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EBF6B90F50, 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 0x000001EBF6B97B20, 16 bytes long.
Data: <x > 78 18 B8 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EBF6B90C60, 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 0x000001EBF6B985C0, 16 bytes long.
Data: <P > 50 18 B8 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EBF6B97F80, 16 bytes long.
Data: <( > 28 18 B8 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EBF6B98340, 16 bytes long.
Data: < > 00 18 B8 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EBF6B98390, 16 bytes long.
Data: < > D8 17 B8 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EBF6B98480, 16 bytes long.
Data: < > B0 17 B8 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EBF6B981B0, 16 bytes long.
Data: < > 88 17 B8 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EBF6B90AE0, 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 0x000001EBF6B98750, 16 bytes long.
Data: <` > 60 17 B8 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EBF6B81760, 320 bytes long.
Data: <P > 50 87 B9 F6 EB 01 00 00 E0 0A B9 F6 EB 01 00 00
{283} normal block at 0x000001EBF6B979E0, 16 bytes long.
Data: < > 00 8A B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EBF6B97E90, 16 bytes long.
Data: < > D8 89 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EBF6B900C0, 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 0x000001EBF6B97DA0, 16 bytes long.
Data: < > B0 89 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EBF6B90000, 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 0x000001EBF6B978F0, 16 bytes long.
Data: < > F8 88 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EBF6B98160, 16 bytes long.
Data: < > D0 88 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EBF6B98250, 16 bytes long.
Data: < > A8 88 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EBF6B978A0, 16 bytes long.
Data: < > 80 88 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EBF6B98430, 16 bytes long.
Data: <X > 58 88 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EBF6B983E0, 16 bytes long.
Data: <0 > 30 88 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EBF6B98700, 16 bytes long.
Data: <0 > 30 10 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EBF6B91030, 40 bytes long.
Data: < ( > 00 87 B9 F6 EB 01 00 00 B0 28 B9 F6 EB 01 00 00
{269} normal block at 0x000001EBF6B986B0, 16 bytes long.
Data: < > 10 88 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EBF6B97F30, 16 bytes long.
Data: < > E8 87 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EBF6B8FF40, 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 0x000001EBF6B97BC0, 16 bytes long.
Data: < > C0 87 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EBF6B987C0, 992 bytes long.
Data: < { @ > C0 7B B9 F6 EB 01 00 00 40 FF B8 F6 EB 01 00 00
{101} normal block at 0x000001EBF6B8FFA0, 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 0x000001EBF6B8E9C0, 16 bytes long.
Data: < > 10 11 B9 F6 EB 01 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001EBF6B91110, 40 bytes long.
Data: < > C0 E9 B8 F6 EB 01 00 00 A0 FF B8 F6 EB 01 00 00
{78} normal block at 0x000001EBF6B8E010, 16 bytes long.
Data: < = > 80 EA 0C 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001EBF6B8E150, 16 bytes long.
Data: <@ = > 40 E9 0C 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001EBF6B8DCF0, 16 bytes long.
Data: < W = > F8 57 09 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001EBF6B8E920, 16 bytes long.
Data: < W = > D8 57 09 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001EBF6B8DFC0, 16 bytes long.
Data: <P = > 50 04 09 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001EBF6B8DDE0, 16 bytes long.
Data: <0 = > 30 04 09 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001EBF6B8EB00, 16 bytes long.
Data: < = > E0 02 09 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EBF6B8E650, 16 bytes long.
Data: < = > 10 04 09 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EBF6B8E100, 16 bytes long.
Data: <p = > 70 04 09 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EBF6B8E880, 16 bytes long.
Data: < = > 18 C0 07 3D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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