Task 38584853
| Name | PFKFB3_A18_A21_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND9657_0 |
| Workunit | 31548348 |
| Created | 18 Dec 2025, 3:48:39 UTC |
| Sent | 18 Dec 2025, 3:48:45 UTC |
| Report deadline | 23 Dec 2025, 3:48:45 UTC |
| Received | 18 Dec 2025, 9:04:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638664 |
| Run time | 4 hours 39 min 3 sec |
| CPU time | 4 hours 32 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,332.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 832.14 MB |
| Peak swap size | 13.43 GB |
| Peak disk usage | 3.77 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:09:00 (17312): wrapper (7.9.26016): starting
15:09:00 (17312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21_equil.pdb
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21_mdlambda.pdb
QB_A18_A21_min.pdb
QB_A18_A21_npt.pdb
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
QB_A18_A21_therm.pdb
run.bat
run.sh
15:09:02 (17312): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:09:02 (17312): 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
19:47:20 (17312): C:/Windows/system32/cmd.exe exited; CPU time 16334.906250
19:47:20 (17312): 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: 291353241 bytes.
Dumping objects ->
{3835529} normal block at 0x000001EF2B593F30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835518} normal block at 0x000001EF2B593C90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835507} normal block at 0x000001EF29874F90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835496} normal block at 0x000001EF29874890, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835485} normal block at 0x000001EF29874EB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835454} normal block at 0x000001EF2B507D50, 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) : {3835441} normal block at 0x000001EF2986D270, 8 bytes long.
Data: < Å)ï > 00 00 C5 29 EF 01 00 00
{3833959} normal block at 0x000001EF2986D130, 8 bytes long.
Data: <ÐÕ…)ï > D0 D5 85 29 EF 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EF298608B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EF29862350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001EF29875950, 16 bytes long.
Data: < g‡)ï > 88 67 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EF29876260, 16 bytes long.
Data: <`g‡)ï > 60 67 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EF29871450, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001EF29876170, 16 bytes long.
Data: <8g‡)ï > 38 67 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EF29875C20, 16 bytes long.
Data: < g‡)ï > 10 67 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EF29875860, 16 bytes long.
Data: <èf‡)ï > E8 66 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EF29875B30, 16 bytes long.
Data: <Àf‡)ï > C0 66 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EF29874E40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001EF298757C0, 16 bytes long.
Data: <8 †)ï > 38 06 86 29 EF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EF29871330, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001EF298755E0, 16 bytes long.
Data: < †)ï > 10 06 86 29 EF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EF29875A90, 16 bytes long.
Data: <è †)ï > E8 05 86 29 EF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EF29876210, 16 bytes long.
Data: <À †)ï > C0 05 86 29 EF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EF29875900, 16 bytes long.
Data: < †)ï > 98 05 86 29 EF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EF29876080, 16 bytes long.
Data: <p †)ï > 70 05 86 29 EF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EF29875810, 16 bytes long.
Data: <H †)ï > 48 05 86 29 EF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EF29871270, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001EF298758B0, 16 bytes long.
Data: < †)ï > 20 05 86 29 EF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EF29860520, 320 bytes long.
Data: <°X‡)ï p ‡)ï > B0 58 87 29 EF 01 00 00 70 12 87 29 EF 01 00 00
{275} normal block at 0x000001EF29876350, 16 bytes long.
Data: < f‡)ï > A0 66 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EF298754F0, 16 bytes long.
Data: <xf‡)ï > 78 66 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EF29870B50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001EF29875540, 16 bytes long.
Data: <Pf‡)ï > 50 66 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EF29870EB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001EF29875680, 16 bytes long.
Data: < e‡)ï > 98 65 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EF29876120, 16 bytes long.
Data: <pe‡)ï > 70 65 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EF298760D0, 16 bytes long.
Data: <He‡)ï > 48 65 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EF29875B80, 16 bytes long.
Data: < e‡)ï > 20 65 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EF29876030, 16 bytes long.
Data: <ød‡)ï > F8 64 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EF298759F0, 16 bytes long.
Data: <Ðd‡)ï > D0 64 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EF298762B0, 16 bytes long.
Data: < L‡)ï > 10 4C 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EF29874C10, 40 bytes long.
Data: <°b‡)ï P}P+ï > B0 62 87 29 EF 01 00 00 50 7D 50 2B EF 01 00 00
{261} normal block at 0x000001EF298756D0, 16 bytes long.
Data: <°d‡)ï > B0 64 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EF29876300, 16 bytes long.
Data: < d‡)ï > 88 64 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EF298715D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001EF298761C0, 16 bytes long.
Data: <`d‡)ï > 60 64 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EF29876460, 992 bytes long.
Data: <Àa‡)ï Ð ‡)ï > C0 61 87 29 EF 01 00 00 D0 15 87 29 EF 01 00 00
{93} normal block at 0x000001EF29871570, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001EF2986D540, 16 bytes long.
Data: <0K‡)ï > 30 4B 87 29 EF 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001EF29874B30, 40 bytes long.
Data: <@Õ†)ï p ‡)ï > 40 D5 86 29 EF 01 00 00 70 15 87 29 EF 01 00 00
{70} normal block at 0x000001EF2986D4A0, 16 bytes long.
Data: < ê.É÷ > 80 EA 2E C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EF2986D220, 16 bytes long.
Data: <@é.É÷ > 40 E9 2E C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EF2986DDB0, 16 bytes long.
Data: <øW+É÷ > F8 57 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EF2986DCC0, 16 bytes long.
Data: <ØW+É÷ > D8 57 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EF2986D770, 16 bytes long.
Data: <P +É÷ > 50 04 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EF2986D590, 16 bytes long.
Data: <0 +É÷ > 30 04 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EF2986D630, 16 bytes long.
Data: <à +É÷ > E0 02 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EF2986D360, 16 bytes long.
Data: < +É÷ > 10 04 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EF2986D040, 16 bytes long.
Data: <p +É÷ > 70 04 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EF2986DD60, 16 bytes long.
Data: < À)É÷ > 18 C0 29 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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