Task 38596885
| Name | BACE_A29_A30_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND4733_0 |
| Workunit | 31552820 |
| Created | 8 Apr 2026, 7:36:18 UTC |
| Sent | 8 Apr 2026, 7:46:08 UTC |
| Report deadline | 13 Apr 2026, 7:46:08 UTC |
| Received | 9 Apr 2026, 0:24:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 597315 |
| Run time | 4 hours 40 min 2 sec |
| CPU time | 4 hours 33 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,415.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 654.89 MB |
| Peak swap size | 5.16 GB |
| Peak disk usage | 2.98 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:08:54 (5420): wrapper (7.9.26016): starting
07:08:54 (5420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A30_0.pdb
QB_A29_A30_0.xml
QB_A29_A30.inpcrd
QB_A29_A30_input.yaml
QB_A29_A30.pdb
QB_A29_A30.prmtop
QB_A29_A30_sys.xml
run.bat
run.sh
07:08:55 (5420): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:08:55 (5420): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835208} normal block at 0x0000026DB79EE2D0, 8 bytes long.
Data: < m > 00 00 04 B8 6D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000026DB79E1B50, 1080 bytes long.
Data: <| $ > 7C 12 00 00 CD CD CD CD 24 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026DB79E5B60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:00:00 (2596): wrapper (7.9.26016): starting
18:00:00 (2596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
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
20:23:15 (2596): C:/Windows/system32/cmd.exe exited; CPU time 8392.687500
20:23:15 (2596): 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: 121020298 bytes.
Dumping objects ->
{1642} normal block at 0x0000017944406E70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1631} normal block at 0x0000017944406AF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1620} normal block at 0x0000017944406FC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1609} normal block at 0x0000017944406A80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x00000179444069A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1567} normal block at 0x00000179443F2190, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x00000179443F02B0, 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) : {1553} normal block at 0x0000017944408060, 8 bytes long.
Data: < Dy > 00 00 84 44 79 01 00 00
{923} normal block at 0x00000179443F20E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x00000179444077A0, 8 bytes long.
Data: < @Dy > 90 85 40 44 79 01 00 00
{297} normal block at 0x00000179443F36D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000179444073E0, 16 bytes long.
Data: < @Dy > 98 84 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017944407980, 16 bytes long.
Data: <p @Dy > 70 84 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017944403240, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000017944407750, 16 bytes long.
Data: <H @Dy > 48 84 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017944407340, 16 bytes long.
Data: < @Dy > 20 84 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000179444072F0, 16 bytes long.
Data: < @Dy > F8 83 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017944407700, 16 bytes long.
Data: < @Dy > D0 83 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000179444070A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000179444072A0, 16 bytes long.
Data: < ?Dy > 18 10 3F 44 79 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017944403360, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000017944407610, 16 bytes long.
Data: < ?Dy > F0 0F 3F 44 79 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017944407200, 16 bytes long.
Data: < ?Dy > C8 0F 3F 44 79 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017944407AC0, 16 bytes long.
Data: < ?Dy > A0 0F 3F 44 79 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017944407D90, 16 bytes long.
Data: <x ?Dy > 78 0F 3F 44 79 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017944407250, 16 bytes long.
Data: <P ?Dy > 50 0F 3F 44 79 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017944407D40, 16 bytes long.
Data: <( ?Dy > 28 0F 3F 44 79 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017944403780, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{278} normal block at 0x0000017944407E80, 16 bytes long.
Data: < ?Dy > 00 0F 3F 44 79 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000179443F0F00, 320 bytes long.
Data: < ~@Dy 7@Dy > 80 7E 40 44 79 01 00 00 80 37 40 44 79 01 00 00
{276} normal block at 0x0000017944407570, 16 bytes long.
Data: < @Dy > B0 83 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017944408010, 16 bytes long.
Data: < @Dy > 88 83 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017944402A60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000179444075C0, 16 bytes long.
Data: <` @Dy > 60 83 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017944403840, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000017944407CF0, 16 bytes long.
Data: < @Dy > A8 82 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017944408100, 16 bytes long.
Data: < @Dy > 80 82 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017944407FC0, 16 bytes long.
Data: <X @Dy > 58 82 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017944407F70, 16 bytes long.
Data: <0 @Dy > 30 82 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017944407F20, 16 bytes long.
Data: < @Dy > 08 82 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000179444080B0, 16 bytes long.
Data: < @Dy > E0 81 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017944407840, 16 bytes long.
Data: < j@Dy > 10 6A 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017944406A10, 40 bytes long.
Data: <@x@Dy !?Dy > 40 78 40 44 79 01 00 00 90 21 3F 44 79 01 00 00
{262} normal block at 0x0000017944407A70, 16 bytes long.
Data: < @Dy > C0 81 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017944407E30, 16 bytes long.
Data: < @Dy > 98 81 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000179444033C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000017944407ED0, 16 bytes long.
Data: <p @Dy > 70 81 40 44 79 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017944408170, 992 bytes long.
Data: < ~@Dy 3@Dy > D0 7E 40 44 79 01 00 00 C0 33 40 44 79 01 00 00
{94} normal block at 0x0000017944403660, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000179443FF490, 16 bytes long.
Data: <@ ?Dy > 40 02 3F 44 79 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000179443F0240, 40 bytes long.
Data: < ?Dy `6@Dy > 90 F4 3F 44 79 01 00 00 60 36 40 44 79 01 00 00
{71} normal block at 0x00000179443FFB20, 16 bytes long.
Data: < 7Q > 80 EA 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000179443FF990, 16 bytes long.
Data: <@ 7Q > 40 E9 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000179443FF3F0, 16 bytes long.
Data: < W4Q > F8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000179443FF6C0, 16 bytes long.
Data: < W4Q > D8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000179443FF170, 16 bytes long.
Data: <P 4Q > 50 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000179443FFA80, 16 bytes long.
Data: <0 4Q > 30 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000179443FEFE0, 16 bytes long.
Data: < 4Q > E0 02 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000179443FFE40, 16 bytes long.
Data: < 4Q > 10 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000179443FF620, 16 bytes long.
Data: <p 4Q > 70 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000179443FFC10, 16 bytes long.
Data: < 2Q > 18 C0 32 51 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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