Task 38598900
| Name | MCL1_A22_A24_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND8948_0 |
| Workunit | 31553930 |
| Created | 8 Apr 2026, 13:10:50 UTC |
| Sent | 8 Apr 2026, 13:10:53 UTC |
| Report deadline | 13 Apr 2026, 13:10:53 UTC |
| Received | 8 Apr 2026, 14:51:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627569 |
| Run time | 1 hours 39 min 11 sec |
| CPU time | 1 hours 34 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,584.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.24 MB |
| Peak swap size | 12.82 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:12:05 (35792): wrapper (7.9.26016): starting
01:12:05 (35792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
01:12:06 (35792): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:12:06 (35792): 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 'D:\ProgramData\BOINC\slots\0\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 'D:\ProgramData\BOINC\slots\0\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
02:50:27 (35792): C:/Windows/system32/cmd.exe exited; CPU time 5655.687500
02:50:27 (35792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 98335727 bytes.
Dumping objects ->
{3835311} normal block at 0x000001C0EAA515D0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001C0EAA50E60, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x000001C0EAA50AE0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x000001C0EAA50BC0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x000001C0EAA50CA0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x000001C0EAB568A0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001C0E8E3D6A0, 215 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) : {3835222} normal block at 0x000001C0E8E528A0, 8 bytes long.
Data: < ßèÀ > 00 00 DF E8 C0 01 00 00
{3834594} normal block at 0x000001C0E8E3D8E0, 215 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001C0E8E51D10, 8 bytes long.
Data: <àÚñèÀ > E0 DA F1 E8 C0 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C0E8E3EDB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C0E8E38DF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001C0E8E52440, 16 bytes long.
Data: <ø©äèÀ > F8 A9 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C0E8E52030, 16 bytes long.
Data: <ЩäèÀ > D0 A9 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C0E8E4BF90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001C0E8E52120, 16 bytes long.
Data: <¨©äèÀ > A8 A9 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C0E8E52350, 16 bytes long.
Data: < ©äèÀ > 80 A9 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C0E8E52260, 16 bytes long.
Data: <X©äèÀ > 58 A9 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C0E8E52580, 16 bytes long.
Data: <0©äèÀ > 30 A9 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C0E8E4BB20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001C0E8E522B0, 16 bytes long.
Data: <H¤ãèÀ > 48 A4 E3 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C0E8E4C2F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001C0E8E52C10, 16 bytes long.
Data: < ¤ãèÀ > 20 A4 E3 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C0E8E52BC0, 16 bytes long.
Data: <ø£ãèÀ > F8 A3 E3 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C0E8E52A80, 16 bytes long.
Data: <УãèÀ > D0 A3 E3 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C0E8E527B0, 16 bytes long.
Data: <¨£ãèÀ > A8 A3 E3 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C0E8E51FE0, 16 bytes long.
Data: < £ãèÀ > 80 A3 E3 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C0E8E520D0, 16 bytes long.
Data: <X£ãèÀ > 58 A3 E3 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C0E8E4CAD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001C0E8E529E0, 16 bytes long.
Data: <0£ãèÀ > 30 A3 E3 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C0E8E3A330, 320 bytes long.
Data: <à)åèÀ ÐÊäèÀ > E0 29 E5 E8 C0 01 00 00 D0 CA E4 E8 C0 01 00 00
{277} normal block at 0x000001C0E8E51F90, 16 bytes long.
Data: < ©äèÀ > 10 A9 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C0E8E51F40, 16 bytes long.
Data: <è¨äèÀ > E8 A8 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C0E8E4C5F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001C0E8E52B20, 16 bytes long.
Data: <À¨äèÀ > C0 A8 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C0E8E4C7D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001C0E8E52210, 16 bytes long.
Data: < ¨äèÀ > 08 A8 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C0E8E52AD0, 16 bytes long.
Data: <à§äèÀ > E0 A7 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C0E8E524E0, 16 bytes long.
Data: <¸§äèÀ > B8 A7 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C0E8E52800, 16 bytes long.
Data: < §äèÀ > 90 A7 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C0E8E51EF0, 16 bytes long.
Data: <h§äèÀ > 68 A7 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C0E8E51EA0, 16 bytes long.
Data: <@§äèÀ > 40 A7 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C0E8E51E50, 16 bytes long.
Data: <`¹äèÀ > 60 B9 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C0E8E4B960, 40 bytes long.
Data: <P åèÀ  hµêÀ > 50 1E E5 E8 C0 01 00 00 A0 68 B5 EA C0 01 00 00
{263} normal block at 0x000001C0E8E52B70, 16 bytes long.
Data: < §äèÀ > 20 A7 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C0E8E51E00, 16 bytes long.
Data: <ø¦äèÀ > F8 A6 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C0E8E4C4D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001C0E8E52990, 16 bytes long.
Data: <ЦäèÀ > D0 A6 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C0E8E4A6D0, 992 bytes long.
Data: < )åèÀ ÐÄäèÀ > 90 29 E5 E8 C0 01 00 00 D0 C4 E4 E8 C0 01 00 00
{95} normal block at 0x000001C0E8E4C590, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001C0E8E3BB70, 16 bytes long.
Data: < ´äèÀ > 90 B4 E4 E8 C0 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C0E8E4B490, 40 bytes long.
Data: <p»ãèÀ ÅäèÀ > 70 BB E3 E8 C0 01 00 00 90 C5 E4 E8 C0 01 00 00
{72} normal block at 0x000001C0E8E3C520, 16 bytes long.
Data: < ê D÷ > 80 EA 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C0E8E3C250, 16 bytes long.
Data: <@é D÷ > 40 E9 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C0E8E3BDF0, 16 bytes long.
Data: <øW D÷ > F8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C0E8E3C110, 16 bytes long.
Data: <ØW D÷ > D8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C0E8E3C4D0, 16 bytes long.
Data: <P D÷ > 50 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C0E8E3C200, 16 bytes long.
Data: <0 D÷ > 30 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C0E8E3BB20, 16 bytes long.
Data: <à D÷ > E0 02 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C0E8E3BA30, 16 bytes long.
Data: < D÷ > 10 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C0E8E3C480, 16 bytes long.
Data: <p D÷ > 70 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C0E8E3C7A0, 16 bytes long.
Data: < ÀþC÷ > 18 C0 FE 43 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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