Task 38581134
| Name | PFKFB3_A18_A03_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2315_0 |
| Workunit | 31545660 |
| Created | 12 Dec 2025, 10:35:42 UTC |
| Sent | 12 Dec 2025, 10:35:45 UTC |
| Report deadline | 17 Dec 2025, 10:35:45 UTC |
| Received | 13 Dec 2025, 0:43:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610949 |
| Run time | 6 hours 40 min 17 sec |
| CPU time | 6 hours 5 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,322.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 784.10 MB |
| Peak swap size | 10.06 GB |
| Peak disk usage | 3.62 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:29:22 (36700): wrapper (7.9.26016): starting
02:29:22 (36700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A03_0.pdb
QB_A18_A03_0.xml
QB_A18_A03_equil.pdb
QB_A18_A03.inpcrd
QB_A18_A03_input.yaml
QB_A18_A03_mdlambda.pdb
QB_A18_A03_min.pdb
QB_A18_A03_npt.pdb
QB_A18_A03.pdb
QB_A18_A03.prmtop
QB_A18_A03_sys.xml
QB_A18_A03_therm.pdb
run.bat
run.sh
02:29:24 (36700): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:29:24 (36700): 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\5\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\5\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
09:08:40 (36700): C:/Windows/system32/cmd.exe exited; CPU time 21927.843750
09:08:40 (36700): 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: 494369375 bytes.
Dumping objects ->
{3835369} normal block at 0x000001F05FB9F490, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835358} normal block at 0x000001F05FB9F3B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835347} normal block at 0x000001F05FB9F180, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835336} normal block at 0x000001F05FB9E9A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835325} normal block at 0x000001F05FB9EF50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835294} normal block at 0x000001F0636099B0, 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) : {3835281} normal block at 0x000001F05FB963C0, 8 bytes long.
Data: < ` > 00 00 17 60 F0 01 00 00
{3834073} normal block at 0x000001F05FB96EB0, 8 bytes long.
Data: <@#fc > 40 23 66 63 F0 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F05FB81060, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F05FB825F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001F05FB9BEE0, 16 bytes long.
Data: < ´¹_ > 88 B4 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F05FB9BBC0, 16 bytes long.
Data: <`´¹_ > 60 B4 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F05FB94460, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001F05FB9C520, 16 bytes long.
Data: <8´¹_ > 38 B4 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F05FB9BD00, 16 bytes long.
Data: < ´¹_ > 10 B4 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F05FB9C020, 16 bytes long.
Data: < ³¹_ > E8 B3 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F05FB9B8A0, 16 bytes long.
Data: <À³¹_ > C0 B3 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F05FB95900, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001F05FB9BDA0, 16 bytes long.
Data: <xR¹_ > 78 52 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F05FB940A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001F05FB9C4D0, 16 bytes long.
Data: <PR¹_ > 50 52 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F05FB9C0C0, 16 bytes long.
Data: <(R¹_ > 28 52 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F05FB9C3E0, 16 bytes long.
Data: < R¹_ > 00 52 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F05FB9BDF0, 16 bytes long.
Data: <ØQ¹_ > D8 51 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F05FB9BD50, 16 bytes long.
Data: <°Q¹_ > B0 51 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F05FB9C160, 16 bytes long.
Data: < Q¹_ > 88 51 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F05FB93CE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001F05FB9B850, 16 bytes long.
Data: <`Q¹_ > 60 51 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F05FB95160, 320 bytes long.
Data: <P¸¹_ <¹_ > 50 B8 B9 5F F0 01 00 00 E0 3C B9 5F F0 01 00 00
{280} normal block at 0x000001F05FB9C480, 16 bytes long.
Data: < ³¹_ > A0 B3 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F05FB9C340, 16 bytes long.
Data: <x³¹_ > 78 B3 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F05FB94400, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001F05FB9B800, 16 bytes long.
Data: <P³¹_ > 50 B3 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F05FB94640, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001F05FB9C390, 16 bytes long.
Data: < ²¹_ > 98 B2 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F05FB9B7B0, 16 bytes long.
Data: <p²¹_ > 70 B2 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F05FB9C430, 16 bytes long.
Data: <H²¹_ > 48 B2 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F05FB96370, 16 bytes long.
Data: < ²¹_ > 20 B2 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F05FB962D0, 16 bytes long.
Data: < ±¹_ > F8 B1 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F05FB96FF0, 16 bytes long.
Data: <б¹_ > D0 B1 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F05FB96F50, 16 bytes long.
Data: < [¹_ > A0 5B B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F05FB95BA0, 40 bytes long.
Data: <Po¹_ ° `c > 50 6F B9 5F F0 01 00 00 B0 99 60 63 F0 01 00 00
{266} normal block at 0x000001F05FB96D70, 16 bytes long.
Data: <°±¹_ > B0 B1 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F05FB96AA0, 16 bytes long.
Data: < ±¹_ > 88 B1 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F05FB93BC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001F05FB96E10, 16 bytes long.
Data: <`±¹_ > 60 B1 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F05FB9B160, 992 bytes long.
Data: < n¹_ À;¹_ > 10 6E B9 5F F0 01 00 00 C0 3B B9 5F F0 01 00 00
{98} normal block at 0x000001F05FB94220, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001F05FB96B40, 16 bytes long.
Data: <pY¹_ > 70 59 B9 5F F0 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001F05FB95970, 40 bytes long.
Data: <@k¹_ B¹_ > 40 6B B9 5F F0 01 00 00 20 42 B9 5F F0 01 00 00
{73} normal block at 0x000001F05FB96870, 16 bytes long.
Data: < Ï > 80 EA 9E CF F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F05FB96DC0, 16 bytes long.
Data: <@ Ï > 40 E9 9E CF F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F05FB96640, 16 bytes long.
Data: < W Ï > F8 57 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F05FB96E60, 16 bytes long.
Data: <ØW Ï > D8 57 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F05FB96320, 16 bytes long.
Data: <P Ï > 50 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F05FB965F0, 16 bytes long.
Data: <0 Ï > 30 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F05FB96F00, 16 bytes long.
Data: < Ï > E0 02 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F05FB96D20, 16 bytes long.
Data: < Ï > 10 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F05FB96730, 16 bytes long.
Data: <p Ï > 70 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F05FB96820, 16 bytes long.
Data: < À Ï > 18 C0 99 CF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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