Task 38581273
| Name | PFKFB3_A39_A10_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0533_0 |
| Workunit | 31545799 |
| Created | 12 Dec 2025, 10:41:53 UTC |
| Sent | 12 Dec 2025, 10:41:56 UTC |
| Report deadline | 17 Dec 2025, 10:41:56 UTC |
| Received | 13 Dec 2025, 20:11:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638061 |
| Run time | 8 hours 8 min 10 sec |
| CPU time | 7 hours 59 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,399.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 792.83 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 3.61 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:43:47 (3360): wrapper (7.9.26016): starting
05:43:47 (3360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
05:43:49 (3360): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:43:49 (3360): 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\30\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\30\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
13:50:48 (3360): C:/Windows/system32/cmd.exe exited; CPU time 28774.359375
13:50:48 (3360): 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: 455066399 bytes.
Dumping objects ->
{3835231} normal block at 0x0000025499FDCCB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x0000025499FB7230, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x0000025499FB7000, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835198} normal block at 0x0000025499FB70E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x0000025499FB6F20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835156} normal block at 0x000002549BE35F00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835145} normal block at 0x000002549BE50320, 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) : {3835142} normal block at 0x0000025499FAF990, 8 bytes long.
Data: < ø T > 00 00 F8 99 54 02 00 00
{3834540} normal block at 0x000002549BE501C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000025499FAF6C0, 8 bytes long.
Data: <pÕù T > 70 D5 F9 99 54 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025499FA1360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000025499FA1780, 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 0x0000025499FB7C00, 16 bytes long.
Data: <(†û T > 28 86 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000025499FB7930, 16 bytes long.
Data: < †û T > 00 86 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025499FB29D0, 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 0x0000025499FB7480, 16 bytes long.
Data: <Ø…û T > D8 85 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000025499FB7F20, 16 bytes long.
Data: <°…û T > B0 85 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025499FB7430, 16 bytes long.
Data: < …û T > 88 85 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025499FB7750, 16 bytes long.
Data: <`…û T > 60 85 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025499FB6B30, 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 0x0000025499FB7890, 16 bytes long.
Data: <¨ ú T > A8 05 FA 99 54 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025499FB3570, 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 0x0000025499FB7B10, 16 bytes long.
Data: < ú T > 80 05 FA 99 54 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025499FB7660, 16 bytes long.
Data: <X ú T > 58 05 FA 99 54 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025499FB75C0, 16 bytes long.
Data: <0 ú T > 30 05 FA 99 54 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025499FB7E80, 16 bytes long.
Data: < ú T > 08 05 FA 99 54 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025499FB8290, 16 bytes long.
Data: <à ú T > E0 04 FA 99 54 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025499FB7AC0, 16 bytes long.
Data: <¸ ú T > B8 04 FA 99 54 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025499FB2F70, 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 0x0000025499FB7DE0, 16 bytes long.
Data: < ú T > 90 04 FA 99 54 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000025499FA0490, 320 bytes long.
Data: <à}û T p/û T > E0 7D FB 99 54 02 00 00 70 2F FB 99 54 02 00 00
{275} normal block at 0x0000025499FB7F70, 16 bytes long.
Data: <@…û T > 40 85 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000025499FB73E0, 16 bytes long.
Data: < …û T > 18 85 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025499FB2850, 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 0x0000025499FB7610, 16 bytes long.
Data: <ð„û T > F0 84 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025499FB2F10, 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 0x0000025499FB8240, 16 bytes long.
Data: <8„û T > 38 84 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025499FB81F0, 16 bytes long.
Data: < „û T > 10 84 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025499FB7390, 16 bytes long.
Data: <èƒû T > E8 83 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025499FB8100, 16 bytes long.
Data: <Àƒû T > C0 83 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025499FB8150, 16 bytes long.
Data: < ƒû T > 98 83 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000025499FB8010, 16 bytes long.
Data: <pƒû T > 70 83 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025499FB81A0, 16 bytes long.
Data: < kû T > A0 6B FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000025499FB6BA0, 40 bytes long.
Data: <  û T _ã›T > A0 81 FB 99 54 02 00 00 00 5F E3 9B 54 02 00 00
{261} normal block at 0x0000025499FB7340, 16 bytes long.
Data: <Pƒû T > 50 83 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000025499FB79D0, 16 bytes long.
Data: <(ƒû T > 28 83 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000025499FB2B50, 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 0x0000025499FB7FC0, 16 bytes long.
Data: < ƒû T > 00 83 FB 99 54 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000025499FB8300, 992 bytes long.
Data: <À û T P+û T > C0 7F FB 99 54 02 00 00 50 2B FB 99 54 02 00 00
{93} normal block at 0x0000025499FB3210, 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 0x0000025499FAFAD0, 16 bytes long.
Data: <ÐÐù T > D0 D0 F9 99 54 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000025499F9D0D0, 40 bytes long.
Data: <Ðúú T 2û T > D0 FA FA 99 54 02 00 00 10 32 FB 99 54 02 00 00
{70} normal block at 0x0000025499FAFD50, 16 bytes long.
Data: < ê³rö > 80 EA B3 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000025499FAF530, 16 bytes long.
Data: <@é³rö > 40 E9 B3 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025499FAF210, 16 bytes long.
Data: <øW°rö > F8 57 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025499FAF1C0, 16 bytes long.
Data: <ØW°rö > D8 57 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025499FAF0D0, 16 bytes long.
Data: <P °rö > 50 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025499FAF9E0, 16 bytes long.
Data: <0 °rö > 30 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025499FAFDF0, 16 bytes long.
Data: <à °rö > E0 02 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025499FAF620, 16 bytes long.
Data: < °rö > 10 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025499FAF710, 16 bytes long.
Data: <p °rö > 70 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025499FAF940, 16 bytes long.
Data: < À®rö > 18 C0 AE 72 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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