Task 38583476
| Name | PFKFB3_A13_A30_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND4366_0 |
| Workunit | 31547604 |
| Created | 14 Dec 2025, 6:20:39 UTC |
| Sent | 14 Dec 2025, 6:20:42 UTC |
| Report deadline | 19 Dec 2025, 6:20:42 UTC |
| Received | 14 Dec 2025, 14:05:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 332854 |
| Run time | 7 hours 25 min 39 sec |
| CPU time | 7 hours 15 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 17,077.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 744.15 MB |
| Peak swap size | 2.47 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:27:11 (2492): wrapper (7.9.26016): starting
02:27:11 (2492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A30_0.pdb
QB_A13_A30_0.xml
QB_A13_A30_equil.pdb
QB_A13_A30.inpcrd
QB_A13_A30_input.yaml
QB_A13_A30_mdlambda.pdb
QB_A13_A30_min.pdb
QB_A13_A30_npt.pdb
QB_A13_A30.pdb
QB_A13_A30.prmtop
QB_A13_A30_sys.xml
QB_A13_A30_therm.pdb
run.bat
run.sh
02:27:14 (2492): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:27:14 (2492): 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\1\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\1\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
10:04:09 (2492): C:/Windows/system32/cmd.exe exited; CPU time 26158.765625
10:04:09 (2492): 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: 527137945 bytes.
Dumping objects ->
{3835203} normal block at 0x0000022E94056020, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x0000022E94055F40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x0000022E94056790, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835170} normal block at 0x0000022E94055ED0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x0000022E94056410, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835128} normal block at 0x0000022E95B7B840, 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) : {3835115} normal block at 0x0000022E94028440, 8 bytes long.
Data: < ›•. > 00 00 9B 95 2E 02 00 00
{3833949} normal block at 0x0000022E940279A0, 8 bytes long.
Data: <`k½•. > 60 6B BD 95 2E 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022E940313C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022E94028C30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000022E94033440, 16 bytes long.
Data: <(< ”. > 28 3C 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022E94032720, 16 bytes long.
Data: < < ”. > 00 3C 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022E9402E710, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000022E94032D60, 16 bytes long.
Data: <Ø; ”. > D8 3B 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022E940333F0, 16 bytes long.
Data: <°; ”. > B0 3B 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022E94032F90, 16 bytes long.
Data: < ; ”. > 88 3B 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022E94032900, 16 bytes long.
Data: <`; ”. > 60 3B 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022E9402CB60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000022E94032770, 16 bytes long.
Data: < Û ”. > 18 DB 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022E9402E0B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000022E94032E50, 16 bytes long.
Data: <ðÚ ”. > F0 DA 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022E94032EF0, 16 bytes long.
Data: <ÈÚ ”. > C8 DA 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022E94032EA0, 16 bytes long.
Data: < Ú ”. > A0 DA 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022E94032D10, 16 bytes long.
Data: <xÚ ”. > 78 DA 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022E94032F40, 16 bytes long.
Data: <PÚ ”. > 50 DA 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022E94032BD0, 16 bytes long.
Data: <(Ú ”. > 28 DA 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022E9402EA70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000022E940332B0, 16 bytes long.
Data: < Ú ”. > 00 DA 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022E9402DA00, 320 bytes long.
Data: <°2 ”. pê ”. > B0 32 03 94 2E 02 00 00 70 EA 02 94 2E 02 00 00
{270} normal block at 0x0000022E94033350, 16 bytes long.
Data: <@; ”. > 40 3B 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022E940326D0, 16 bytes long.
Data: < ; ”. > 18 3B 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022E9402E350, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000022E94032A40, 16 bytes long.
Data: <ð: ”. > F0 3A 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022E9402DDB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000022E940333A0, 16 bytes long.
Data: <8: ”. > 38 3A 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022E94033300, 16 bytes long.
Data: < : ”. > 10 3A 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022E94033260, 16 bytes long.
Data: <è9 ”. > E8 39 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022E94033210, 16 bytes long.
Data: <À9 ”. > C0 39 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022E94032590, 16 bytes long.
Data: < 9 ”. > 98 39 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022E940331C0, 16 bytes long.
Data: <p9 ”. > 70 39 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022E94032FE0, 16 bytes long.
Data: <PÈ ”. > 50 C8 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022E9402C850, 40 bytes long.
Data: <à/ ”. @¸·•. > E0 2F 03 94 2E 02 00 00 40 B8 B7 95 2E 02 00 00
{256} normal block at 0x0000022E94032E00, 16 bytes long.
Data: <P9 ”. > 50 39 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022E94032630, 16 bytes long.
Data: <(9 ”. > 28 39 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000022E9402DF90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000022E940329F0, 16 bytes long.
Data: < 9 ”. > 00 39 03 94 2E 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000022E94033900, 992 bytes long.
Data: <ð) ”. ß ”. > F0 29 03 94 2E 02 00 00 90 DF 02 94 2E 02 00 00
{88} normal block at 0x0000022E9402E5F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000022E94027FE0, 16 bytes long.
Data: < Ê ”. > 80 CA 02 94 2E 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000022E9402CA80, 40 bytes long.
Data: <à ”. ðå ”. > E0 7F 02 94 2E 02 00 00 F0 E5 02 94 2E 02 00 00
{65} normal block at 0x0000022E94027F90, 16 bytes long.
Data: < êq1ö > 80 EA 71 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022E94027DB0, 16 bytes long.
Data: <@éq1ö > 40 E9 71 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022E94027C20, 16 bytes long.
Data: <øWn1ö > F8 57 6E 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022E94027EF0, 16 bytes long.
Data: <ØWn1ö > D8 57 6E 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022E94027BD0, 16 bytes long.
Data: <P n1ö > 50 04 6E 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022E94027EA0, 16 bytes long.
Data: <0 n1ö > 30 04 6E 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022E94027810, 16 bytes long.
Data: <à n1ö > E0 02 6E 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022E94027B80, 16 bytes long.
Data: < n1ö > 10 04 6E 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022E94027E00, 16 bytes long.
Data: <p n1ö > 70 04 6E 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022E94028080, 16 bytes long.
Data: < Àl1ö > 18 C0 6C 31 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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