Task 38583133
| Name | PFKFB3_A01_A16_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6391_0 |
| Workunit | 31547320 |
| Created | 13 Dec 2025, 20:07:04 UTC |
| Sent | 13 Dec 2025, 20:07:07 UTC |
| Report deadline | 18 Dec 2025, 20:07:07 UTC |
| Received | 14 Dec 2025, 13:47:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628467 |
| Run time | 15 hours 15 min 20 sec |
| CPU time | 15 hours 12 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,212.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 791.03 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 3.83 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:31:25 (16240): wrapper (7.9.26016): starting
14:31:25 (16240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A16_0.pdb
QB_A01_A16_0.xml
QB_A01_A16_equil.pdb
QB_A01_A16.inpcrd
QB_A01_A16_input.yaml
QB_A01_A16_mdlambda.pdb
QB_A01_A16_min.pdb
QB_A01_A16_npt.pdb
QB_A01_A16.pdb
QB_A01_A16.prmtop
QB_A01_A16_sys.xml
QB_A01_A16_therm.pdb
run.bat
run.sh
14:31:27 (16240): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:31:27 (16240): 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\3\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\3\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
05:45:37 (16240): C:/Windows/system32/cmd.exe exited; CPU time 54742.828125
05:45:37 (16240): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 804444629 bytes.
Dumping objects ->
{3835333} normal block at 0x000001F6934BDEA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835322} normal block at 0x000001F691624CE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x000001F6916248F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835300} normal block at 0x000001F691624880, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x000001F691624C70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835258} normal block at 0x000001F693505080, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000001F6934B4CF0, 235 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) : {3835244} normal block at 0x000001F69161D2E0, 8 bytes long.
Data: < °‘ö > 00 00 B0 91 F6 01 00 00
{3834596} normal block at 0x000001F6934B45D0, 235 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 0x000001F69161D880, 8 bytes long.
Data: < Õ`‘ö > A0 D5 60 91 F6 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F691611230, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F691611A60, 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 0x000001F6916256B0, 16 bytes long.
Data: <(fb‘ö > 28 66 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F691625ED0, 16 bytes long.
Data: < fb‘ö > 00 66 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F691620C90, 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 0x000001F6916261A0, 16 bytes long.
Data: <Øeb‘ö > D8 65 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F691625570, 16 bytes long.
Data: <°eb‘ö > B0 65 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F691626240, 16 bytes long.
Data: < eb‘ö > 88 65 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F691625A20, 16 bytes long.
Data: <`eb‘ö > 60 65 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F691624B90, 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 0x000001F691626150, 16 bytes long.
Data: <¸ a‘ö > B8 05 61 91 F6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F691620DB0, 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 0x000001F691625A70, 16 bytes long.
Data: < a‘ö > 90 05 61 91 F6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F691625E30, 16 bytes long.
Data: <h a‘ö > 68 05 61 91 F6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F691625520, 16 bytes long.
Data: <@ a‘ö > 40 05 61 91 F6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F6916254D0, 16 bytes long.
Data: < a‘ö > 18 05 61 91 F6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F691625340, 16 bytes long.
Data: <ð a‘ö > F0 04 61 91 F6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F6916258E0, 16 bytes long.
Data: <È a‘ö > C8 04 61 91 F6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F6916208D0, 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 0x000001F691626290, 16 bytes long.
Data: <  a‘ö > A0 04 61 91 F6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F6916104A0, 320 bytes long.
Data: < bb‘ö Ð b‘ö > 90 62 62 91 F6 01 00 00 D0 08 62 91 F6 01 00 00
{275} normal block at 0x000001F691625480, 16 bytes long.
Data: <@eb‘ö > 40 65 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F691625610, 16 bytes long.
Data: < eb‘ö > 18 65 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F691620810, 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 0x000001F691625CF0, 16 bytes long.
Data: <ðdb‘ö > F0 64 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F691620E10, 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 0x000001F691625CA0, 16 bytes long.
Data: <8db‘ö > 38 64 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F691625DE0, 16 bytes long.
Data: < db‘ö > 10 64 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F691625C00, 16 bytes long.
Data: <ècb‘ö > E8 63 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F691626100, 16 bytes long.
Data: <Àcb‘ö > C0 63 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F691625660, 16 bytes long.
Data: < cb‘ö > 98 63 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F691625BB0, 16 bytes long.
Data: <pcb‘ö > 70 63 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F6916255C0, 16 bytes long.
Data: <PMb‘ö > 50 4D 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F691624D50, 40 bytes long.
Data: <ÀUb‘ö PP“ö > C0 55 62 91 F6 01 00 00 80 50 50 93 F6 01 00 00
{261} normal block at 0x000001F691625430, 16 bytes long.
Data: <Pcb‘ö > 50 63 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F6916261F0, 16 bytes long.
Data: <(cb‘ö > 28 63 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F6916211D0, 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 0x000001F691626010, 16 bytes long.
Data: < cb‘ö > 00 63 62 91 F6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F691626300, 992 bytes long.
Data: < `b‘ö Ð b‘ö > 10 60 62 91 F6 01 00 00 D0 11 62 91 F6 01 00 00
{93} normal block at 0x000001F6916209F0, 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 0x000001F69161D240, 16 bytes long.
Data: < Å`‘ö > 20 C5 60 91 F6 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F69160C520, 40 bytes long.
Data: <@Òa‘ö ð b‘ö > 40 D2 61 91 F6 01 00 00 F0 09 62 91 F6 01 00 00
{70} normal block at 0x000001F69161D830, 16 bytes long.
Data: < êŸÑ÷ > 80 EA 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F69161DBF0, 16 bytes long.
Data: <@éŸÑ÷ > 40 E9 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F69161D970, 16 bytes long.
Data: <øWœÑ÷ > F8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F69161D790, 16 bytes long.
Data: <ØWœÑ÷ > D8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F69161D1F0, 16 bytes long.
Data: <P œÑ÷ > 50 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F69161D9C0, 16 bytes long.
Data: <0 œÑ÷ > 30 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F69161D740, 16 bytes long.
Data: <à œÑ÷ > E0 02 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F69161D1A0, 16 bytes long.
Data: < œÑ÷ > 10 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F69161D7E0, 16 bytes long.
Data: <p œÑ÷ > 70 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F69161D100, 16 bytes long.
Data: < ÀšÑ÷ > 18 C0 9A D1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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