Task 38583315
| Name | PFKFB3_A13_A30_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6039_0 |
| Workunit | 31547465 |
| Created | 14 Dec 2025, 1:13:49 UTC |
| Sent | 14 Dec 2025, 1:13:57 UTC |
| Report deadline | 19 Dec 2025, 1:13:57 UTC |
| Received | 14 Dec 2025, 17:05:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629033 |
| Run time | 8 hours 46 min 7 sec |
| CPU time | 8 hours 44 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,828.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 791.75 MB |
| Peak swap size | 7.01 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:14:48 (42120): wrapper (7.9.26016): starting
16:14:48 (42120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A30_0.pdb
QB_A13_A30_0.xml
QB_A13_A30_equil.pdb
QB_A13_A30.inpcrd
QB_A13_A30_input.yaml
QB_A13_A30_mdlambda.pdb
QB_A13_A30_min.pdb
QB_A13_A30_npt.pdb
QB_A13_A30.pdb
QB_A13_A30.prmtop
QB_A13_A30_sys.xml
QB_A13_A30_therm.pdb
run.bat
run.sh
16:14:52 (42120): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:14:52 (42120): 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\2\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\2\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.
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
01:00:10 (42120): C:/Windows/system32/cmd.exe exited; CPU time 31461.109375
01:00:10 (42120): 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: 619288949 bytes.
Dumping objects ->
{3835595} normal block at 0x00000248A140A260, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835584} normal block at 0x00000248A1409E70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835573} normal block at 0x00000248A1409930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835562} normal block at 0x00000248A140A1F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835551} normal block at 0x00000248A1409D90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835520} normal block at 0x00000248A33383F0, 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) : {3835507} normal block at 0x00000248A13D0A50, 8 bytes long.
Data: < q H > 00 00 71 A1 48 02 00 00
{3834085} normal block at 0x00000248A13D00A0, 8 bytes long.
Data: < I9 H > 90 49 39 A3 48 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000248A13E49C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000248A13C6300, 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 0x00000248A13E64A0, 16 bytes long.
Data: <(r> H > 28 72 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000248A13E6090, 16 bytes long.
Data: < r> H > 00 72 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000248A13D8970, 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 0x00000248A13E6A40, 16 bytes long.
Data: < q> H > D8 71 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000248A13E6720, 16 bytes long.
Data: < q> H > B0 71 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000248A13E5FA0, 16 bytes long.
Data: < q> H > 88 71 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000248A13E6400, 16 bytes long.
Data: <`q> H > 60 71 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000248A13E0C80, 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 0x00000248A13E67C0, 16 bytes long.
Data: < Y> H > D8 59 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000248A13D8910, 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 0x00000248A13E5F00, 16 bytes long.
Data: < Y> H > B0 59 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000248A13E5EB0, 16 bytes long.
Data: < Y> H > 88 59 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000248A13E6360, 16 bytes long.
Data: <`Y> H > 60 59 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000248A13E66D0, 16 bytes long.
Data: <8Y> H > 38 59 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000248A13E6630, 16 bytes long.
Data: < Y> H > 10 59 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000248A13E6900, 16 bytes long.
Data: < X> H > E8 58 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000248A13D83D0, 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 0x00000248A13E68B0, 16 bytes long.
Data: < X> H > C0 58 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000248A13E58C0, 320 bytes long.
Data: < h> H = H > B0 68 3E A1 48 02 00 00 D0 83 3D A1 48 02 00 00
{283} normal block at 0x00000248A13E5E60, 16 bytes long.
Data: <@q> H > 40 71 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000248A13E69F0, 16 bytes long.
Data: < q> H > 18 71 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000248A13D8370, 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 0x00000248A13E5CD0, 16 bytes long.
Data: < p> H > F0 70 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000248A13D8AF0, 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 0x00000248A13E5F50, 16 bytes long.
Data: <8p> H > 38 70 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000248A13E5D70, 16 bytes long.
Data: < p> H > 10 70 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000248A13E5B90, 16 bytes long.
Data: < o> H > E8 6F 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000248A13E6770, 16 bytes long.
Data: < o> H > C0 6F 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000248A13E6310, 16 bytes long.
Data: < o> H > 98 6F 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000248A13E62C0, 16 bytes long.
Data: <po> H > 70 6F 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000248A13E6220, 16 bytes long.
Data: < > H > 10 0C 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000248A13E0C10, 40 bytes long.
Data: < b> H 3 H > 20 62 3E A1 48 02 00 00 F0 83 33 A3 48 02 00 00
{269} normal block at 0x00000248A13E5D20, 16 bytes long.
Data: <Po> H > 50 6F 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000248A13E6A90, 16 bytes long.
Data: <(o> H > 28 6F 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000248A13D8850, 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 0x00000248A13E61D0, 16 bytes long.
Data: < o> H > 00 6F 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000248A13E6F00, 992 bytes long.
Data: < a> H P = H > D0 61 3E A1 48 02 00 00 50 88 3D A1 48 02 00 00
{101} normal block at 0x00000248A13D8730, 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 0x00000248A13D0370, 16 bytes long.
Data: <p > H > 70 10 3E A1 48 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x00000248A13E1070, 40 bytes long.
Data: <p = H 0 = H > 70 03 3D A1 48 02 00 00 30 87 3D A1 48 02 00 00
{76} normal block at 0x00000248A13D0A00, 16 bytes long.
Data: < h > 80 EA 68 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000248A13D06E0, 16 bytes long.
Data: <@ h > 40 E9 68 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000248A13CFD30, 16 bytes long.
Data: < We > F8 57 65 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000248A13CFF60, 16 bytes long.
Data: < We > D8 57 65 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000248A13CFE20, 16 bytes long.
Data: <P e > 50 04 65 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000248A13D0AA0, 16 bytes long.
Data: <0 e > 30 04 65 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000248A13CFCE0, 16 bytes long.
Data: < e > E0 02 65 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000248A13D0960, 16 bytes long.
Data: < e > 10 04 65 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000248A13D04B0, 16 bytes long.
Data: <p e > 70 04 65 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000248A13D0460, 16 bytes long.
Data: < c > 18 C0 63 AC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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