Task 38610320
| Name | BACE_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND6319_0 |
| Workunit | 31563242 |
| Created | 15 Apr 2026, 8:44:33 UTC |
| Sent | 15 Apr 2026, 8:44:39 UTC |
| Report deadline | 20 Apr 2026, 8:44:39 UTC |
| Received | 17 Apr 2026, 1:35:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628087 |
| Run time | 8 hours 48 min 10 sec |
| CPU time | 6 hours 34 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,810.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 9.84 GB |
| Peak swap size | 12.85 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
00:47:03 (24144): wrapper (7.9.26016): starting
00:47:03 (24144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
00:47:06 (24144): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:47:06 (24144): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\slots\4\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:\BOINCproject\slots\4\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
09:33:32 (24144): C:/Windows/system32/cmd.exe exited; CPU time 23657.656250
09:33:32 (24144): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 529776985 bytes.
Dumping objects ->
{3835684} normal block at 0x0000017AB61C6D60, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3835673} normal block at 0x0000017AB8348AA0, 32 bytes long.
Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3835662} normal block at 0x0000017AB8348860, 32 bytes long.
Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A
{3835651} normal block at 0x0000017AB83489E0, 32 bytes long.
Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3835640} normal block at 0x0000017AB83488C0, 32 bytes long.
Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70
{3835609} normal block at 0x0000017AB61C6CF0, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
..\api\boinc_api.cpp(309) : {3835596} normal block at 0x0000017AB61BE910, 8 bytes long.
Data: < z > 00 00 19 B6 7A 01 00 00
{3834101} normal block at 0x0000017AB61BE870, 8 bytes long.
Data: < z > 80 EB 20 B8 7A 01 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000017AB61B35D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000017AB61B1110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x0000017AB61C7810, 16 bytes long.
Data: < z > 88 87 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000017AB61C7C20, 16 bytes long.
Data: <` z > 60 87 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000017AB61C12C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x0000017AB61C7DB0, 16 bytes long.
Data: <8 z > 38 87 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000017AB61C7630, 16 bytes long.
Data: < z > 10 87 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000017AB61C74A0, 16 bytes long.
Data: < z > E8 86 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000017AB61C7EF0, 16 bytes long.
Data: < z > C0 86 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000017AB61C6A50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x0000017AB61C7EA0, 16 bytes long.
Data: < z > C8 16 1B B6 7A 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000017AB61C1380, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x0000017AB61C8210, 16 bytes long.
Data: < z > A0 16 1B B6 7A 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017AB61C7FE0, 16 bytes long.
Data: <x z > 78 16 1B B6 7A 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017AB61C7D60, 16 bytes long.
Data: <P z > 50 16 1B B6 7A 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000017AB61C7900, 16 bytes long.
Data: <( z > 28 16 1B B6 7A 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017AB61C8350, 16 bytes long.
Data: < z > 00 16 1B B6 7A 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017AB61C7770, 16 bytes long.
Data: < z > D8 15 1B B6 7A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017AB61C0D20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x0000017AB61C74F0, 16 bytes long.
Data: < z > B0 15 1B B6 7A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000017AB61B15B0, 320 bytes long.
Data: < t z z > F0 74 1C B6 7A 01 00 00 20 0D 1C B6 7A 01 00 00
{287} normal block at 0x0000017AB61C83F0, 16 bytes long.
Data: < z > A0 86 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017AB61C7B30, 16 bytes long.
Data: <x z > 78 86 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000017AB61C0EA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x0000017AB61C8300, 16 bytes long.
Data: <P z > 50 86 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017AB61C10E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x0000017AB61C8080, 16 bytes long.
Data: < z > 98 85 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017AB61C7590, 16 bytes long.
Data: <p z > 70 85 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017AB61C81C0, 16 bytes long.
Data: <H z > 48 85 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017AB61C7950, 16 bytes long.
Data: < z > 20 85 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017AB61C8030, 16 bytes long.
Data: < z > F8 84 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017AB61C7720, 16 bytes long.
Data: < z > D0 84 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017AB61C8170, 16 bytes long.
Data: <@g z > 40 67 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017AB61C6740, 40 bytes long.
Data: <p z l z > 70 81 1C B6 7A 01 00 00 F0 6C 1C B6 7A 01 00 00
{273} normal block at 0x0000017AB61C7F40, 16 bytes long.
Data: < z > B0 84 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017AB61C83A0, 16 bytes long.
Data: < z > 88 84 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017AB61C1200, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x0000017AB61C7F90, 16 bytes long.
Data: <` z > 60 84 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017AB61C8460, 992 bytes long.
Data: < z z > 90 7F 1C B6 7A 01 00 00 00 12 1C B6 7A 01 00 00
{105} normal block at 0x0000017AB61C0D80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x0000017AB61BE820, 16 bytes long.
Data: < f z > D0 66 1C B6 7A 01 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x0000017AB61C66D0, 40 bytes long.
Data: < z z > 20 E8 1B B6 7A 01 00 00 80 0D 1C B6 7A 01 00 00
{80} normal block at 0x0000017AB61BF540, 16 bytes long.
Data: < > 80 EA FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000017AB61BF4F0, 16 bytes long.
Data: <@ > 40 E9 FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000017AB61BF3B0, 16 bytes long.
Data: < W > F8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000017AB61BF220, 16 bytes long.
Data: < W > D8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000017AB61BF4A0, 16 bytes long.
Data: <P > 50 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000017AB61BF400, 16 bytes long.
Data: <0 > 30 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000017AB61BEAA0, 16 bytes long.
Data: < > E0 02 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000017AB61BF450, 16 bytes long.
Data: < > 10 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000017AB61BF180, 16 bytes long.
Data: <p > 70 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000017AB61BED20, 16 bytes long.
Data: < > 18 C0 F6 1A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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