Task 38584459
| Name | PFKFB3_A13_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND0030_0 |
| Workunit | 31548020 |
| Created | 17 Dec 2025, 16:44:45 UTC |
| Sent | 17 Dec 2025, 16:44:47 UTC |
| Report deadline | 22 Dec 2025, 16:44:47 UTC |
| Received | 18 Dec 2025, 16:51:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646677 |
| Run time | 10 hours 28 min 33 sec |
| CPU time | 10 hours 28 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,847.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 781.08 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:31:58 (8568): wrapper (7.9.26016): starting
07:31:58 (8568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A36_0.pdb
QB_A13_A36_0.xml
QB_A13_A36_equil.pdb
QB_A13_A36.inpcrd
QB_A13_A36_input.yaml
QB_A13_A36_mdlambda.pdb
QB_A13_A36_min.pdb
QB_A13_A36_npt.pdb
QB_A13_A36.pdb
QB_A13_A36.prmtop
QB_A13_A36_sys.xml
QB_A13_A36_therm.pdb
run.bat
run.sh
07:32:01 (8568): Library/usr/bin/tar.exe exited; CPU time 0.062500
07:32:01 (8568): 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\10\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\10\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
17:51:24 (8568): C:/Windows/system32/cmd.exe exited; CPU time 37713.453125
17:51:24 (8568): 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: 503354819 bytes.
Dumping objects ->
{3835379} normal block at 0x000001A62B6514F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835368} normal block at 0x000001A62B6516B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835357} normal block at 0x000001A62B651020, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835346} normal block at 0x000001A62B650DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835335} normal block at 0x000001A62B6511E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835304} normal block at 0x000001A62B6FD3B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835293} normal block at 0x000001A629B41000, 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) : {3835290} normal block at 0x000001A629B35D00, 8 bytes long.
Data: < ©)¦ > 00 00 A9 29 A6 01 00 00
{3834611} normal block at 0x000001A629B41840, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001A629B35760, 8 bytes long.
Data: < ‹y+¦ > 00 8B 79 2B A6 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A629B41F80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A629B25240, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001A629B43510, 16 bytes long.
Data: <x@´)¦ > 78 40 B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A629B42D90, 16 bytes long.
Data: <P@´)¦ > 50 40 B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A629B3BD70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001A629B42F20, 16 bytes long.
Data: <(@´)¦ > 28 40 B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A629B42DE0, 16 bytes long.
Data: < @´)¦ > 00 40 B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A629B43BA0, 16 bytes long.
Data: <Ø?´)¦ > D8 3F B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A629B434C0, 16 bytes long.
Data: <°?´)¦ > B0 3F B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A629B3A4A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001A629B42F70, 16 bytes long.
Data: <ØQ²)¦ > D8 51 B2 29 A6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A629B3CB50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001A629B438D0, 16 bytes long.
Data: <°Q²)¦ > B0 51 B2 29 A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A629B43BF0, 16 bytes long.
Data: < Q²)¦ > 88 51 B2 29 A6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A629B43CE0, 16 bytes long.
Data: <`Q²)¦ > 60 51 B2 29 A6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A629B43A10, 16 bytes long.
Data: <8Q²)¦ > 38 51 B2 29 A6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A629B432E0, 16 bytes long.
Data: < Q²)¦ > 10 51 B2 29 A6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A629B439C0, 16 bytes long.
Data: <èP²)¦ > E8 50 B2 29 A6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A629B3C310, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001A629B43B50, 16 bytes long.
Data: <ÀP²)¦ > C0 50 B2 29 A6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A629B250C0, 320 bytes long.
Data: <P;´)¦ ó)¦ > 50 3B B4 29 A6 01 00 00 10 C3 B3 29 A6 01 00 00
{273} normal block at 0x000001A629B43B00, 16 bytes long.
Data: < ?´)¦ > 90 3F B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A629B43420, 16 bytes long.
Data: <h?´)¦ > 68 3F B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A629B3C9D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001A629B43290, 16 bytes long.
Data: <@?´)¦ > 40 3F B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A629B3BEF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001A629B431F0, 16 bytes long.
Data: < >´)¦ > 88 3E B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A629B43970, 16 bytes long.
Data: <`>´)¦ > 60 3E B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A629B43150, 16 bytes long.
Data: <8>´)¦ > 38 3E B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A629B43470, 16 bytes long.
Data: < >´)¦ > 10 3E B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A629B42E80, 16 bytes long.
Data: <è=´)¦ > E8 3D B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A629B43830, 16 bytes long.
Data: <À=´)¦ > C0 3D B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A629B43100, 16 bytes long.
Data: <°§³)¦ > B0 A7 B3 29 A6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A629B3A7B0, 40 bytes long.
Data: < 1´)¦ °Óo+¦ > 00 31 B4 29 A6 01 00 00 B0 D3 6F 2B A6 01 00 00
{259} normal block at 0x000001A629B43AB0, 16 bytes long.
Data: < =´)¦ > A0 3D B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A629B436A0, 16 bytes long.
Data: <x=´)¦ > 78 3D B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A629B3C190, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001A629B437E0, 16 bytes long.
Data: <P=´)¦ > 50 3D B4 29 A6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A629B43D50, 992 bytes long.
Data: <à7´)¦ Á³)¦ > E0 37 B4 29 A6 01 00 00 90 C1 B3 29 A6 01 00 00
{91} normal block at 0x000001A629B3C670, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001A629B357B0, 16 bytes long.
Data: <@§³)¦ > 40 A7 B3 29 A6 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001A629B3A740, 40 bytes long.
Data: <°W³)¦ pƳ)¦ > B0 57 B3 29 A6 01 00 00 70 C6 B3 29 A6 01 00 00
{68} normal block at 0x000001A629B35620, 16 bytes long.
Data: < ê~ýö > 80 EA 7E FD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A629B35F30, 16 bytes long.
Data: <@é~ýö > 40 E9 7E FD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A629B356C0, 16 bytes long.
Data: <øW{ýö > F8 57 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A629B355D0, 16 bytes long.
Data: <ØW{ýö > D8 57 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A629B354E0, 16 bytes long.
Data: <P {ýö > 50 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A629B36200, 16 bytes long.
Data: <0 {ýö > 30 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A629B360C0, 16 bytes long.
Data: <à {ýö > E0 02 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A629B353F0, 16 bytes long.
Data: < {ýö > 10 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A629B35DF0, 16 bytes long.
Data: <p {ýö > 70 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A629B35E90, 16 bytes long.
Data: < Àyýö > 18 C0 79 FD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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