Task 38583683
| Name | PFKFB3_A18_A26_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND5899_0 |
| Workunit | 31547756 |
| Created | 14 Dec 2025, 12:59:43 UTC |
| Sent | 14 Dec 2025, 12:59:45 UTC |
| Report deadline | 19 Dec 2025, 12:59:45 UTC |
| Received | 15 Dec 2025, 6:13:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643524 |
| Run time | 6 hours 26 min 20 sec |
| CPU time | 6 hours 1 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,073.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 785.40 MB |
| Peak swap size | 5.50 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:10:29 (16056): wrapper (7.9.26016): starting
14:10:29 (16056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26_equil.pdb
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26_mdlambda.pdb
QB_A18_A26_min.pdb
QB_A18_A26_npt.pdb
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
QB_A18_A26_therm.pdb
run.bat
run.sh
14:10:31 (16056): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:10:31 (16056): 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\12\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\12\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
20:34:30 (16056): C:/Windows/system32/cmd.exe exited; CPU time 21711.359375
20:34:30 (16056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 358801095 bytes.
Dumping objects ->
{3835278} normal block at 0x000001EBD6C942D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x000001EBD6C94180, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x000001EBD6C94650, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835245} normal block at 0x000001EBD6C941F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000001EBD6C93F50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835203} normal block at 0x000001EBD8A70B00, 64 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 0x000001EBD8A37970, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835189} normal block at 0x000001EBD6C34980, 8 bytes long.
Data: < ×ë > 00 00 1F D7 EB 01 00 00
{3834570} normal block at 0x000001EBD8A378C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001EBD6C35330, 8 bytes long.
Data: <ð °Øë > F0 11 B0 D8 EB 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001EBD6BF0950, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001EBD6BF20E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001EBD6C6EBE0, 16 bytes long.
Data: <8øÆÖë > 38 F8 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EBD6C6E5A0, 16 bytes long.
Data: < øÆÖë > 10 F8 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EBD6C3A6B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001EBD6C6F270, 16 bytes long.
Data: <è÷ÆÖë > E8 F7 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EBD6C6F4A0, 16 bytes long.
Data: <À÷ÆÖë > C0 F7 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EBD6C6F1D0, 16 bytes long.
Data: < ÷ÆÖë > 98 F7 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EBD6C6F180, 16 bytes long.
Data: <p÷ÆÖë > 70 F7 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EBD6C388B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001EBD6C6E6E0, 16 bytes long.
Data: <èãÆÖë > E8 E3 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EBD6C3A590, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001EBD6C6EAA0, 16 bytes long.
Data: <ÀãÆÖë > C0 E3 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EBD6C6E550, 16 bytes long.
Data: < ãÆÖë > 98 E3 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EBD6C6EC80, 16 bytes long.
Data: <pãÆÖë > 70 E3 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EBD6C6F360, 16 bytes long.
Data: <HãÆÖë > 48 E3 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EBD6C6F130, 16 bytes long.
Data: < ãÆÖë > 20 E3 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EBD6C6EAF0, 16 bytes long.
Data: <øâÆÖë > F8 E2 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EBD6C3A110, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001EBD6C6EE10, 16 bytes long.
Data: <ÐâÆÖë > D0 E2 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EBD6C6E2D0, 320 bytes long.
Data: < îÆÖë ¡ÃÖë > 10 EE C6 D6 EB 01 00 00 10 A1 C3 D6 EB 01 00 00
{278} normal block at 0x000001EBD6C6E640, 16 bytes long.
Data: <P÷ÆÖë > 50 F7 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EBD6C6E730, 16 bytes long.
Data: <(÷ÆÖë > 28 F7 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EBD6C39C30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001EBD6C6F0E0, 16 bytes long.
Data: < ÷ÆÖë > 00 F7 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EBD6C39F90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001EBD6C6EFF0, 16 bytes long.
Data: <HöÆÖë > 48 F6 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EBD6C6E9B0, 16 bytes long.
Data: < öÆÖë > 20 F6 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EBD6C6E870, 16 bytes long.
Data: <øõÆÖë > F8 F5 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EBD6C6EF50, 16 bytes long.
Data: <ÐõÆÖë > D0 F5 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EBD6C6EFA0, 16 bytes long.
Data: <¨õÆÖë > A8 F5 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EBD6C6F090, 16 bytes long.
Data: < õÆÖë > 80 F5 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EBD6C6E690, 16 bytes long.
Data: <@ ÃÖë > 40 88 C3 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EBD6C38840, 40 bytes long.
Data: < æÆÖë §Øë > 90 E6 C6 D6 EB 01 00 00 00 0B A7 D8 EB 01 00 00
{264} normal block at 0x000001EBD6C6EF00, 16 bytes long.
Data: <`õÆÖë > 60 F5 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EBD6C6EEB0, 16 bytes long.
Data: <8õÆÖë > 38 F5 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EBD6C3A650, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001EBD6C6EDC0, 16 bytes long.
Data: < õÆÖë > 10 F5 C6 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EBD6C6F510, 992 bytes long.
Data: <ÀíÆÖë P¦ÃÖë > C0 ED C6 D6 EB 01 00 00 50 A6 C3 D6 EB 01 00 00
{96} normal block at 0x000001EBD6C39FF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001EBD6C35060, 16 bytes long.
Data: < †ÃÖë > 10 86 C3 D6 EB 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001EBD6C38610, 40 bytes long.
Data: <`PÃÖë ðŸÃÖë > 60 50 C3 D6 EB 01 00 00 F0 9F C3 D6 EB 01 00 00
{73} normal block at 0x000001EBD6C34CF0, 16 bytes long.
Data: < ê¾ ÷ > 80 EA BE 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001EBD6C34B60, 16 bytes long.
Data: <@é¾ ÷ > 40 E9 BE 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EBD6C34FC0, 16 bytes long.
Data: <øW» ÷ > F8 57 BB 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EBD6C34840, 16 bytes long.
Data: <ØW» ÷ > D8 57 BB 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EBD6C34930, 16 bytes long.
Data: <P » ÷ > 50 04 BB 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EBD6C348E0, 16 bytes long.
Data: <0 » ÷ > 30 04 BB 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EBD6C35150, 16 bytes long.
Data: <à » ÷ > E0 02 BB 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EBD6C34A20, 16 bytes long.
Data: < » ÷ > 10 04 BB 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EBD6C350B0, 16 bytes long.
Data: <p » ÷ > 70 04 BB 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EBD6C34BB0, 16 bytes long.
Data: < À¹ ÷ > 18 C0 B9 04 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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