Task 38582523
| Name | PFKFB3_A07_A32_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND9418_0 |
| Workunit | 31546830 |
| Created | 13 Dec 2025, 6:41:10 UTC |
| Sent | 13 Dec 2025, 6:41:13 UTC |
| Report deadline | 18 Dec 2025, 6:41:13 UTC |
| Received | 13 Dec 2025, 17:15:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627279 |
| Run time | 10 hours 34 min 12 sec |
| CPU time | 10 hours 43 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,527.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 822.00 MB |
| Peak swap size | 15.79 GB |
| Peak disk usage | 4.26 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:45:28 (27688): wrapper (7.9.26016): starting
22:45:28 (27688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A32_0.pdb
QB_A07_A32_0.xml
QB_A07_A32_equil.pdb
QB_A07_A32.inpcrd
QB_A07_A32_input.yaml
QB_A07_A32_mdlambda.pdb
QB_A07_A32_min.pdb
QB_A07_A32_npt.pdb
QB_A07_A32.pdb
QB_A07_A32.prmtop
QB_A07_A32_sys.xml
QB_A07_A32_therm.pdb
run.bat
run.sh
22:45:32 (27688): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:45:32 (27688): 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\73\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\73\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
09:06:44 (27688): C:/Windows/system32/cmd.exe exited; CPU time 38635.437500
09:06:44 (27688): 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: 683845915 bytes.
Dumping objects ->
{3835267} normal block at 0x000002B3AE3384D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x000002B3AE3381C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835245} normal block at 0x000002B3AE338700, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835234} normal block at 0x000002B3AE337EB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000002B3AC3DAE40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835192} normal block at 0x000002B3AE323880, 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) : {3835179} normal block at 0x000002B3AC3D7DE0, 8 bytes long.
Data: < ó­³ > 00 00 F3 AD B3 02 00 00
{3833951} normal block at 0x000002B3AC3D7C50, 8 bytes long.
Data: <° >¬³ > B0 07 3E AC B3 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002B3AC3D42B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B3AC3CCE50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000002B3AC3E1710, 16 bytes long.
Data: <H$>¬³ > 48 24 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B3AC3E1670, 16 bytes long.
Data: < $>¬³ > 20 24 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B3AC3DC9F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000002B3AC3E0D60, 16 bytes long.
Data: <ø#>¬³ > F8 23 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B3AC3E1620, 16 bytes long.
Data: <Ð#>¬³ > D0 23 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B3AC3E15D0, 16 bytes long.
Data: <¨#>¬³ > A8 23 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B3AC3E13F0, 16 bytes long.
Data: < #>¬³ > 80 23 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B3AC3DB2A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000002B3AC3E12B0, 16 bytes long.
Data: < Â<¬³ > 88 C2 3C AC B3 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B3AC3DCB70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000002B3AC3E1CB0, 16 bytes long.
Data: <`Â<¬³ > 60 C2 3C AC B3 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B3AC3E1210, 16 bytes long.
Data: <8Â<¬³ > 38 C2 3C AC B3 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B3AC3E13A0, 16 bytes long.
Data: < Â<¬³ > 10 C2 3C AC B3 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B3AC3E11C0, 16 bytes long.
Data: <èÁ<¬³ > E8 C1 3C AC B3 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B3AC3E16C0, 16 bytes long.
Data: <ÀÁ<¬³ > C0 C1 3C AC B3 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B3AC3E1C10, 16 bytes long.
Data: < Á<¬³ > 98 C1 3C AC B3 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B3AC3DD1D0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{273} normal block at 0x000002B3AC3E10D0, 16 bytes long.
Data: <pÁ<¬³ > 70 C1 3C AC B3 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B3AC3CC170, 320 bytes long.
Data: <Ð >¬³ ÐÑ=¬³ > D0 10 3E AC B3 02 00 00 D0 D1 3D AC B3 02 00 00
{271} normal block at 0x000002B3AC3E1BC0, 16 bytes long.
Data: <`#>¬³ > 60 23 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B3AC3E1080, 16 bytes long.
Data: <8#>¬³ > 38 23 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B3AC3DCFF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002B3AC3E1B70, 16 bytes long.
Data: < #>¬³ > 10 23 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B3AC3DC870, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000002B3AC3E0F40, 16 bytes long.
Data: <X">¬³ > 58 22 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B3AC3E1350, 16 bytes long.
Data: <0">¬³ > 30 22 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B3AC3E1B20, 16 bytes long.
Data: < ">¬³ > 08 22 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B3AC3E1170, 16 bytes long.
Data: <à!>¬³ > E0 21 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B3AC3E1030, 16 bytes long.
Data: <¸!>¬³ > B8 21 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B3AC3E14E0, 16 bytes long.
Data: < !>¬³ > 90 21 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B3AC3E1C60, 16 bytes long.
Data: <`´=¬³ > 60 B4 3D AC B3 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002B3AC3DB460, 40 bytes long.
Data: <` >¬³ 82®³ > 60 1C 3E AC B3 02 00 00 80 38 32 AE B3 02 00 00
{257} normal block at 0x000002B3AC3E1850, 16 bytes long.
Data: <p!>¬³ > 70 21 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002B3AC3E1800, 16 bytes long.
Data: <H!>¬³ > 48 21 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002B3AC3DC630, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002B3AC3E1AD0, 16 bytes long.
Data: < !>¬³ > 20 21 3E AC B3 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002B3AC3E2120, 992 bytes long.
Data: <Ð >¬³ 0Æ=¬³ > D0 1A 3E AC B3 02 00 00 30 C6 3D AC B3 02 00 00
{89} normal block at 0x000002B3AC3DC7B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002B3AC3D79D0, 16 bytes long.
Data: <À±=¬³ > C0 B1 3D AC B3 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002B3AC3DB1C0, 40 bytes long.
Data: <Ðy=¬³ °Ç=¬³ > D0 79 3D AC B3 02 00 00 B0 C7 3D AC B3 02 00 00
{66} normal block at 0x000002B3AC3D7570, 16 bytes long.
Data: < ê%æö > 80 EA 25 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B3AC3D6FD0, 16 bytes long.
Data: <@é%æö > 40 E9 25 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B3AC3D72A0, 16 bytes long.
Data: <øW"æö > F8 57 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B3AC3D70C0, 16 bytes long.
Data: <ØW"æö > D8 57 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B3AC3D7D40, 16 bytes long.
Data: <P "æö > 50 04 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B3AC3D7520, 16 bytes long.
Data: <0 "æö > 30 04 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002B3AC3D7B10, 16 bytes long.
Data: <à "æö > E0 02 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002B3AC3D7660, 16 bytes long.
Data: < "æö > 10 04 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002B3AC3D71B0, 16 bytes long.
Data: <p "æö > 70 04 22 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002B3AC3D7930, 16 bytes long.
Data: < À æö > 18 C0 20 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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