Task 38582181
| Name | PFKFB3_A17_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND0419_0 |
| Workunit | 31546535 |
| Created | 12 Dec 2025, 22:48:34 UTC |
| Sent | 12 Dec 2025, 22:48:39 UTC |
| Report deadline | 17 Dec 2025, 22:48:39 UTC |
| Received | 13 Dec 2025, 22:37:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638488 |
| Run time | 9 hours 43 min 14 sec |
| CPU time | 9 hours 42 min 57 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,745.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 773.89 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:59:09 (45760): wrapper (7.9.26016): starting
17:59:09 (45760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A37_0.pdb
QB_A17_A37_0.xml
QB_A17_A37_equil.pdb
QB_A17_A37.inpcrd
QB_A17_A37_input.yaml
QB_A17_A37_mdlambda.pdb
QB_A17_A37_min.pdb
QB_A17_A37_npt.pdb
QB_A17_A37.pdb
QB_A17_A37.prmtop
QB_A17_A37_sys.xml
QB_A17_A37_therm.pdb
run.bat
run.sh
17:59:12 (45760): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:59:12 (45760): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835317} normal block at 0x000001EB73F9D6D0, 8 bytes long.
Data: < s > 00 00 F7 73 EB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001EB73F8DDE0, 1080 bytes long.
Data: < u > E4 75 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001EB73F90F90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:50:39 (54528): wrapper (7.9.26016): starting
14:50:39 (54528): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1659} normal block at 0x000001E603AE6A60, 8 bytes long.
Data: < > 00 00 AB 03 E6 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001E603AE7210, 1080 bytes long.
Data: < > AC D1 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
16:48:00 (54476): wrapper (7.9.26016): starting
16:48:00 (54476): 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\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
17:37:09 (54476): C:/Windows/system32/cmd.exe exited; CPU time 2847.593750
17:37:09 (54476): 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: 58581232 bytes.
Dumping objects ->
{1747} normal block at 0x000001DF767A5690, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1736} normal block at 0x000001DF767A5460, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1725} normal block at 0x000001DF767A53F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1714} normal block at 0x000001DF767A5770, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1703} normal block at 0x000001DF767A5700, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1672} normal block at 0x000001DF7678FCF0, 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) : {1659} normal block at 0x000001DF767A6840, 8 bytes long.
Data: < v > 00 00 B6 76 DF 01 00 00
{309} normal block at 0x000001DF767A6520, 8 bytes long.
Data: < rzv > 20 72 7A 76 DF 01 00 00
{300} normal block at 0x000001DF767929A0, 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 0x000001DF767A60C0, 16 bytes long.
Data: <(qzv > 28 71 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001DF767A6660, 16 bytes long.
Data: < qzv > 00 71 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DF767A01B0, 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 0x000001DF767A64D0, 16 bytes long.
Data: < pzv > D8 70 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DF767A6250, 16 bytes long.
Data: < pzv > B0 70 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DF767A6430, 16 bytes long.
Data: < pzv > 88 70 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DF767A67F0, 16 bytes long.
Data: <`pzv > 60 70 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DF767A5230, 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 0x000001DF767A6070, 16 bytes long.
Data: <h yv > 68 00 79 76 DF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DF767A0330, 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 0x000001DF767A5E40, 16 bytes long.
Data: <@ yv > 40 00 79 76 DF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DF767A5F80, 16 bytes long.
Data: < yv > 18 00 79 76 DF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DF767A5FD0, 16 bytes long.
Data: < xv > F0 FF 78 76 DF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DF767A5EE0, 16 bytes long.
Data: < xv > C8 FF 78 76 DF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DF767A6A20, 16 bytes long.
Data: < xv > A0 FF 78 76 DF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DF767A6AC0, 16 bytes long.
Data: <x xv > 78 FF 78 76 DF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DF7679FAF0, 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 0x000001DF767A6200, 16 bytes long.
Data: <P xv > 50 FF 78 76 DF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DF7678FF50, 320 bytes long.
Data: < bzv yv > 00 62 7A 76 DF 01 00 00 F0 FA 79 76 DF 01 00 00
{279} normal block at 0x000001DF767A6480, 16 bytes long.
Data: <@pzv > 40 70 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DF767A63E0, 16 bytes long.
Data: < pzv > 18 70 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DF767A0270, 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 0x000001DF767A6930, 16 bytes long.
Data: < ozv > F0 6F 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DF7679FDF0, 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 0x000001DF767A6610, 16 bytes long.
Data: <8ozv > 38 6F 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DF767A5E90, 16 bytes long.
Data: < ozv > 10 6F 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DF767A6390, 16 bytes long.
Data: < nzv > E8 6E 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DF767A69D0, 16 bytes long.
Data: < nzv > C0 6E 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DF767A6750, 16 bytes long.
Data: < nzv > 98 6E 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DF767A68E0, 16 bytes long.
Data: <pnzv > 70 6E 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DF767A62A0, 16 bytes long.
Data: < Szv > 10 53 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DF767A5310, 40 bytes long.
Data: < bzv xv > A0 62 7A 76 DF 01 00 00 F0 FC 78 76 DF 01 00 00
{265} normal block at 0x000001DF767A6CF0, 16 bytes long.
Data: <Pnzv > 50 6E 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DF767A6570, 16 bytes long.
Data: <(nzv > 28 6E 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DF767A0090, 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 0x000001DF767A65C0, 16 bytes long.
Data: < nzv > 00 6E 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DF767A6E00, 992 bytes long.
Data: < ezv zv > C0 65 7A 76 DF 01 00 00 90 00 7A 76 DF 01 00 00
{97} normal block at 0x000001DF7679FE50, 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 0x000001DF7679E590, 16 bytes long.
Data: < Szv > 80 53 7A 76 DF 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001DF767A5380, 40 bytes long.
Data: < yv P yv > 90 E5 79 76 DF 01 00 00 50 FE 79 76 DF 01 00 00
{74} normal block at 0x000001DF7679DE10, 16 bytes long.
Data: < U > 80 EA D5 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001DF7679DC80, 16 bytes long.
Data: <@ U > 40 E9 D5 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DF7679D8C0, 16 bytes long.
Data: < W U > F8 57 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DF7679DCD0, 16 bytes long.
Data: < W U > D8 57 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DF7679E360, 16 bytes long.
Data: <P U > 50 04 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DF7679DF00, 16 bytes long.
Data: <0 U > 30 04 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DF7679E2C0, 16 bytes long.
Data: < U > E0 02 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DF7679E270, 16 bytes long.
Data: < U > 10 04 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DF7679DAA0, 16 bytes long.
Data: <p U > 70 04 D2 55 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DF7679D910, 16 bytes long.
Data: < U > 18 C0 D0 55 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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