Task 38582330
| Name | PFKFB3_A03_A31_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8752_0 |
| Workunit | 31546655 |
| Created | 13 Dec 2025, 1:59:13 UTC |
| Sent | 13 Dec 2025, 1:59:18 UTC |
| Report deadline | 18 Dec 2025, 1:59:18 UTC |
| Received | 13 Dec 2025, 19:47:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647185 |
| Run time | 6 hours 38 min 16 sec |
| CPU time | 6 hours 32 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,985.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 783.86 MB |
| Peak swap size | 7.02 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:01:33 (8468): wrapper (7.9.26016): starting
02:01:33 (8468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A31_0.pdb
QB_A03_A31_0.xml
QB_A03_A31_equil.pdb
QB_A03_A31.inpcrd
QB_A03_A31_input.yaml
QB_A03_A31_mdlambda.pdb
QB_A03_A31_min.pdb
QB_A03_A31_npt.pdb
QB_A03_A31.pdb
QB_A03_A31.prmtop
QB_A03_A31_sys.xml
QB_A03_A31_therm.pdb
run.bat
run.sh
02:01:35 (8468): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:01:35 (8468): 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\4\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\4\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.
14:32:00 (7832): wrapper (7.9.26016): starting
14:32:00 (7832): 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\4\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
19:45:33 (7832): C:/Windows/system32/cmd.exe exited; CPU time 18688.843750
19:45:33 (7832): 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: 271198104 bytes.
Dumping objects ->
{1808} normal block at 0x000001DE85FD5AA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1797} normal block at 0x000001DE85FD5B10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1786} normal block at 0x000001DE85FD5720, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1775} normal block at 0x000001DE85FD5BF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1764} normal block at 0x000001DE85FD59C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1733} normal block at 0x000001DE85FC06C0, 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) : {1720} normal block at 0x000001DE85FD62A0, 8 bytes long.
Data: < > 00 00 F5 85 DE 01 00 00
{308} normal block at 0x000001DE85FD67A0, 8 bytes long.
Data: <@u > 40 75 FD 85 DE 01 00 00
{299} normal block at 0x000001DE85FBE6C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001DE85FD6930, 16 bytes long.
Data: <Ht > 48 74 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DE85FD68E0, 16 bytes long.
Data: < t > 20 74 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001DE85FCEFE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001DE85FD6340, 16 bytes long.
Data: < s > F8 73 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DE85FD6750, 16 bytes long.
Data: < s > D0 73 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DE85FD6570, 16 bytes long.
Data: < s > A8 73 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DE85FD6ED0, 16 bytes long.
Data: < s > 80 73 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DE85FD5CD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001DE85FD61B0, 16 bytes long.
Data: < > 98 11 FC 85 DE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DE85FCF880, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001DE85FD66B0, 16 bytes long.
Data: <p > 70 11 FC 85 DE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DE85FD6520, 16 bytes long.
Data: <H > 48 11 FC 85 DE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DE85FD6FC0, 16 bytes long.
Data: < > 20 11 FC 85 DE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DE85FD6D90, 16 bytes long.
Data: < > F8 10 FC 85 DE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DE85FD6700, 16 bytes long.
Data: < > D0 10 FC 85 DE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DE85FD6200, 16 bytes long.
Data: < > A8 10 FC 85 DE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DE85FCF820, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001DE85FD6CF0, 16 bytes long.
Data: < > 80 10 FC 85 DE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DE85FC1080, 320 bytes long.
Data: < l > F0 6C FD 85 DE 01 00 00 20 F8 FC 85 DE 01 00 00
{278} normal block at 0x000001DE85FD6E80, 16 bytes long.
Data: <`s > 60 73 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DE85FD6E30, 16 bytes long.
Data: <8s > 38 73 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DE85FCEF80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001DE85FD6250, 16 bytes long.
Data: < s > 10 73 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DE85FCF760, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001DE85FD6F70, 16 bytes long.
Data: <Xr > 58 72 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DE85FD6BB0, 16 bytes long.
Data: <0r > 30 72 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DE85FD6840, 16 bytes long.
Data: < r > 08 72 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DE85FD6480, 16 bytes long.
Data: < q > E0 71 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DE85FD6CA0, 16 bytes long.
Data: < q > B8 71 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DE85FD6B10, 16 bytes long.
Data: < q > 90 71 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DE85FD6C50, 16 bytes long.
Data: < X > 00 58 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DE85FD5800, 40 bytes long.
Data: <Pl > 50 6C FD 85 DE 01 00 00 C0 06 FC 85 DE 01 00 00
{264} normal block at 0x000001DE85FD6430, 16 bytes long.
Data: <pq > 70 71 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DE85FD6890, 16 bytes long.
Data: <Hq > 48 71 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DE85FCF1C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001DE85FD6C00, 16 bytes long.
Data: < q > 20 71 FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DE85FD7120, 992 bytes long.
Data: < l > 00 6C FD 85 DE 01 00 00 C0 F1 FC 85 DE 01 00 00
{96} normal block at 0x000001DE85FCFB80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001DE85FCCE70, 16 bytes long.
Data: <@] > 40 5D FD 85 DE 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001DE85FD5D40, 40 bytes long.
Data: <p > 70 CE FC 85 DE 01 00 00 80 FB FC 85 DE 01 00 00
{73} normal block at 0x000001DE85FCD320, 16 bytes long.
Data: < H > 80 EA 80 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DE85FCD820, 16 bytes long.
Data: <@ H > 40 E9 80 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DE85FCCB00, 16 bytes long.
Data: < W}H > F8 57 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DE85FCDA00, 16 bytes long.
Data: < W}H > D8 57 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DE85FCD230, 16 bytes long.
Data: <P }H > 50 04 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DE85FCD730, 16 bytes long.
Data: <0 }H > 30 04 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DE85FCD460, 16 bytes long.
Data: < }H > E0 02 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DE85FCCF60, 16 bytes long.
Data: < }H > 10 04 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DE85FCCBF0, 16 bytes long.
Data: <p }H > 70 04 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DE85FCCC90, 16 bytes long.
Data: < {H > 18 C0 7B 48 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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