Task 38582717
| Name | PFKFB3_A27_A25_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND1179_0 |
| Workunit | 31546985 |
| Created | 13 Dec 2025, 10:21:33 UTC |
| Sent | 13 Dec 2025, 10:21:41 UTC |
| Report deadline | 18 Dec 2025, 10:21:41 UTC |
| Received | 14 Dec 2025, 2:53:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641656 |
| Run time | 15 hours 38 min 39 sec |
| CPU time | 15 hours 26 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,937.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 795.32 MB |
| Peak swap size | 8.35 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:02:07 (22372): wrapper (7.9.26016): starting
19:02:07 (22372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25_equil.pdb
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25_mdlambda.pdb
QB_A27_A25_min.pdb
QB_A27_A25_npt.pdb
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
QB_A27_A25_therm.pdb
run.bat
run.sh
19:02:16 (22372): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:02:16 (22372): 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.
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
10:46:05 (22372): C:/Windows/system32/cmd.exe exited; CPU time 55599.968750
10:46:05 (22372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1102666025 bytes.
Dumping objects ->
{3835670} normal block at 0x000001E5299917A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835659} normal block at 0x000001E5299916C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835648} normal block at 0x000001E5299913B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835637} normal block at 0x000001E529990E00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835626} normal block at 0x000001E529945210, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835595} normal block at 0x000001E52B956C90, 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) : {3835582} normal block at 0x000001E52993DBC0, 8 bytes long.
Data: < ) > 00 00 91 29 E5 01 00 00
{3834095} normal block at 0x000001E52993D710, 8 bytes long.
Data: <p; + > 70 3B 9E 2B E5 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E529931360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001E529932A20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001E5299461C0, 16 bytes long.
Data: < p ) > 98 70 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E529945DB0, 16 bytes long.
Data: <pp ) > 70 70 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E52993FEE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001E5299463F0, 16 bytes long.
Data: <Hp ) > 48 70 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E529946CB0, 16 bytes long.
Data: < p ) > 20 70 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E529946C60, 16 bytes long.
Data: < o ) > F8 6F 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E529946800, 16 bytes long.
Data: < o ) > D0 6F 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E529945670, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001E529946BC0, 16 bytes long.
Data: < ) > 08 B9 92 29 E5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E529940900, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001E529945FE0, 16 bytes long.
Data: < ) > E0 B8 92 29 E5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E529946B70, 16 bytes long.
Data: < ) > B8 B8 92 29 E5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E529946850, 16 bytes long.
Data: < ) > 90 B8 92 29 E5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E529946B20, 16 bytes long.
Data: <h ) > 68 B8 92 29 E5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E529946AD0, 16 bytes long.
Data: <@ ) > 40 B8 92 29 E5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E529946580, 16 bytes long.
Data: < ) > 18 B8 92 29 E5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E529940840, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001E5299467B0, 16 bytes long.
Data: < ) > F0 B7 92 29 E5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E52992B7F0, 320 bytes long.
Data: < g ) @ ) > B0 67 94 29 E5 01 00 00 40 08 94 29 E5 01 00 00
{279} normal block at 0x000001E529945F90, 16 bytes long.
Data: < o ) > B0 6F 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E529946530, 16 bytes long.
Data: < o ) > 88 6F 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E5299407E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001E529946D00, 16 bytes long.
Data: <`o ) > 60 6F 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E5299408A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001E5299469E0, 16 bytes long.
Data: < n ) > A8 6E 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E529946670, 16 bytes long.
Data: < n ) > 80 6E 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E529946170, 16 bytes long.
Data: <Xn ) > 58 6E 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E5299462B0, 16 bytes long.
Data: <0n ) > 30 6E 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E529946940, 16 bytes long.
Data: < n ) > 08 6E 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E529946120, 16 bytes long.
Data: < m ) > E0 6D 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E5299465D0, 16 bytes long.
Data: < S ) > D0 53 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E5299453D0, 40 bytes long.
Data: < e ) l + > D0 65 94 29 E5 01 00 00 90 6C 95 2B E5 01 00 00
{265} normal block at 0x000001E529946080, 16 bytes long.
Data: < m ) > C0 6D 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E5299464E0, 16 bytes long.
Data: < m ) > 98 6D 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E52993FFA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001E529946A80, 16 bytes long.
Data: <pm ) > 70 6D 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E529946D70, 992 bytes long.
Data: < j ) ) > 80 6A 94 29 E5 01 00 00 A0 FF 93 29 E5 01 00 00
{97} normal block at 0x000001E529940240, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001E52993E250, 16 bytes long.
Data: < U ) > 90 55 94 29 E5 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001E529945590, 40 bytes long.
Data: <P ) @ ) > 50 E2 93 29 E5 01 00 00 40 02 94 29 E5 01 00 00
{72} normal block at 0x000001E52993D800, 16 bytes long.
Data: < 9 > 80 EA 39 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E52993D990, 16 bytes long.
Data: <@ 9 > 40 E9 39 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E52993DB20, 16 bytes long.
Data: < W6 > F8 57 36 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E52993DF30, 16 bytes long.
Data: < W6 > D8 57 36 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E52993E520, 16 bytes long.
Data: <P 6 > 50 04 36 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E52993E020, 16 bytes long.
Data: <0 6 > 30 04 36 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E52993E4D0, 16 bytes long.
Data: < 6 > E0 02 36 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E52993DEE0, 16 bytes long.
Data: < 6 > 10 04 36 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E52993DE90, 16 bytes long.
Data: <p 6 > 70 04 36 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E52993DAD0, 16 bytes long.
Data: < 4 > 18 C0 34 93 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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