Task 38605444
| Name | BACE_A18_A23_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND6403_1 |
| Workunit | 31554367 |
| Created | 13 Apr 2026, 17:58:54 UTC |
| Sent | 13 Apr 2026, 17:59:00 UTC |
| Report deadline | 18 Apr 2026, 17:59:00 UTC |
| Received | 14 Apr 2026, 6:10:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 582876 |
| Run time | 4 hours 1 min 39 sec |
| CPU time | 4 hours 1 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,169.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 624.36 MB |
| Peak swap size | 8.35 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:06:03 (880): wrapper (7.9.26016): starting
20:06:03 (880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A23_0.pdb
QB_A18_A23_0.xml
QB_A18_A23.inpcrd
QB_A18_A23_input.yaml
QB_A18_A23.pdb
QB_A18_A23.prmtop
QB_A18_A23_sys.xml
run.bat
run.sh
20:06:04 (880): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:06:04 (880): 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\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 'D:\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.
07:09:26 (19716): wrapper (7.9.26016): starting
07:09:26 (19716): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\3\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
08:08:32 (19716): C:/Windows/system32/cmd.exe exited; CPU time 3568.609375
08:08:32 (19716): 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: 56005114 bytes.
Dumping objects ->
{1573} normal block at 0x0000018FB3280DD0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x0000018FB3280A50, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x0000018FB3281150, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1540} normal block at 0x0000018FB3280B30, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x0000018FB3280E40, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1498} normal block at 0x0000018FB326EDF0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1487} normal block at 0x0000018FB326DE70, 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) : {1484} normal block at 0x0000018FB32858F0, 8 bytes long.
Data: < % > 00 00 25 B3 8F 01 00 00
{884} normal block at 0x0000018FB326CDB0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x0000018FB3285C10, 8 bytes long.
Data: < d( > B0 64 28 B3 8F 01 00 00
{294} normal block at 0x0000018FB3271D00, 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 0x0000018FB3285210, 16 bytes long.
Data: < c( > B8 63 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018FB32851C0, 16 bytes long.
Data: < c( > 90 63 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018FB327F800, 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 0x0000018FB3285990, 16 bytes long.
Data: <hc( > 68 63 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018FB3285800, 16 bytes long.
Data: <@c( > 40 63 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018FB3285760, 16 bytes long.
Data: < c( > 18 63 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018FB32853A0, 16 bytes long.
Data: < b( > F0 62 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018FB3280EB0, 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 0x0000018FB32856C0, 16 bytes long.
Data: <H ' > 48 03 27 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018FB327F740, 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 0x0000018FB3285120, 16 bytes long.
Data: < ' > 20 03 27 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018FB32850D0, 16 bytes long.
Data: < ' > F8 02 27 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018FB3285710, 16 bytes long.
Data: < ' > D0 02 27 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018FB3285300, 16 bytes long.
Data: < ' > A8 02 27 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018FB3285DF0, 16 bytes long.
Data: < ' > 80 02 27 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018FB3285A80, 16 bytes long.
Data: <X ' > 58 02 27 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018FB327F620, 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 0x0000018FB3285F80, 16 bytes long.
Data: <0 ' > 30 02 27 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018FB3270230, 320 bytes long.
Data: < _( ' > 80 5F 28 B3 8F 01 00 00 20 F6 27 B3 8F 01 00 00
{273} normal block at 0x0000018FB3285170, 16 bytes long.
Data: < b( > D0 62 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018FB32857B0, 16 bytes long.
Data: < b( > A8 62 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018FB327F080, 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 0x0000018FB3285850, 16 bytes long.
Data: < b( > 80 62 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018FB327FC20, 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 0x0000018FB3285A30, 16 bytes long.
Data: < a( > C8 61 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018FB3285DA0, 16 bytes long.
Data: < a( > A0 61 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018FB32858A0, 16 bytes long.
Data: <xa( > 78 61 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018FB3285EE0, 16 bytes long.
Data: <Pa( > 50 61 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018FB3285AD0, 16 bytes long.
Data: <(a( > 28 61 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018FB3285BC0, 16 bytes long.
Data: < a( > 00 61 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018FB3285350, 16 bytes long.
Data: < ( > F0 0C 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018FB3280CF0, 40 bytes long.
Data: <PS( & > 50 53 28 B3 8F 01 00 00 F0 ED 26 B3 8F 01 00 00
{259} normal block at 0x0000018FB3285FD0, 16 bytes long.
Data: < `( > E0 60 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018FB3285D50, 16 bytes long.
Data: < `( > B8 60 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018FB327FBC0, 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 0x0000018FB3286020, 16 bytes long.
Data: < `( > 90 60 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000018FB3286090, 992 bytes long.
Data: < `( ' > 20 60 28 B3 8F 01 00 00 C0 FB 27 B3 8F 01 00 00
{91} normal block at 0x0000018FB327F6E0, 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 0x0000018FB327D070, 16 bytes long.
Data: < ( > 10 0C 28 B3 8F 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000018FB3280C10, 40 bytes long.
Data: <p ' ' > 70 D0 27 B3 8F 01 00 00 E0 F6 27 B3 8F 01 00 00
{68} normal block at 0x0000018FB327CE90, 16 bytes long.
Data: < > 80 EA 99 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018FB327D7A0, 16 bytes long.
Data: <@ > 40 E9 99 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018FB327D340, 16 bytes long.
Data: < W > F8 57 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018FB327CF80, 16 bytes long.
Data: < W > D8 57 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018FB327D7F0, 16 bytes long.
Data: <P > 50 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018FB327D2A0, 16 bytes long.
Data: <0 > 30 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018FB327CD00, 16 bytes long.
Data: < > E0 02 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018FB327D250, 16 bytes long.
Data: < > 10 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000018FB327D2F0, 16 bytes long.
Data: <p > 70 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000018FB327DA70, 16 bytes long.
Data: < > 18 C0 94 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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