Task 38600841
| Name | BACE_A16_A05_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND3476_1 |
| Workunit | 31555461 |
| Created | 9 Apr 2026, 7:50:15 UTC |
| Sent | 9 Apr 2026, 7:50:23 UTC |
| Report deadline | 14 Apr 2026, 7:50:23 UTC |
| Received | 9 Apr 2026, 14:28:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 614965 |
| Run time | 6 hours 37 min 5 sec |
| CPU time | 6 hours 19 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,851.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 567.50 MB |
| Peak swap size | 3.73 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:52:22 (3540): wrapper (7.9.26016): starting
09:52:22 (3540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A05_0.pdb
QB_A16_A05_0.xml
QB_A16_A05.inpcrd
QB_A16_A05_input.yaml
QB_A16_A05.pdb
QB_A16_A05.prmtop
QB_A16_A05_sys.xml
run.bat
run.sh
09:52:24 (3540): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:52:24 (3540): 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 'J:\ProgramData\BOINC\slots\8\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 'J:\ProgramData\BOINC\slots\8\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
16:27:50 (3540): C:/Windows/system32/cmd.exe exited; CPU time 22796.171875
16:27:50 (3540): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 402255831 bytes.
Dumping objects ->
{3835254} normal block at 0x000001F6A55CB1E0, 48 bytes long.
Data: <PATH=J:\ProgramD> 50 41 54 48 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44
{3835243} normal block at 0x000001F6A55CBB10, 48 bytes long.
Data: <HOME=J:\ProgramD> 48 4F 4D 45 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x000001F6A55CBB80, 48 bytes long.
Data: <TMP=J:\ProgramDa> 54 4D 50 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835221} normal block at 0x000001F6A55CB9C0, 48 bytes long.
Data: <TEMP=J:\ProgramD> 54 45 4D 50 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x000001F6A55CADF0, 48 bytes long.
Data: <TMPDIR=J:\Progra> 54 4D 50 44 49 52 3D 4A 3A 5C 50 72 6F 67 72 61
{3835179} normal block at 0x000001F6A6F10850, 64 bytes long.
Data: <PATH=J:\ProgramD> 50 41 54 48 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835166} normal block at 0x000001F6A5599970, 8 bytes long.
Data: < U¥ö > 00 00 55 A5 F6 01 00 00
{3833971} normal block at 0x000001F6A559A410, 8 bytes long.
Data: < !ÿ¦ö > 80 21 FF A6 F6 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001F6A55A4D50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001F6A55A5C90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001F6A55A6790, 16 bytes long.
Data: <(rZ¥ö > 28 72 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F6A55A6740, 16 bytes long.
Data: < rZ¥ö > 00 72 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F6A559F360, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001F6A55A66A0, 16 bytes long.
Data: <ØqZ¥ö > D8 71 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F6A55A6600, 16 bytes long.
Data: <°qZ¥ö > B0 71 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F6A55A6650, 16 bytes long.
Data: < qZ¥ö > 88 71 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F6A55A5D90, 16 bytes long.
Data: <`qZ¥ö > 60 71 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F6A55A0460, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001F6A55A62E0, 16 bytes long.
Data: <(\Z¥ö > 28 5C 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F6A559E940, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001F6A55A5E30, 16 bytes long.
Data: < \Z¥ö > 00 5C 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F6A55A69C0, 16 bytes long.
Data: <Ø[Z¥ö > D8 5B 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F6A55A5DE0, 16 bytes long.
Data: <°[Z¥ö > B0 5B 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F6A55A6290, 16 bytes long.
Data: < [Z¥ö > 88 5B 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F6A55A67E0, 16 bytes long.
Data: <`[Z¥ö > 60 5B 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F6A55A5F20, 16 bytes long.
Data: <8[Z¥ö > 38 5B 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F6A559E820, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001F6A55A6240, 16 bytes long.
Data: < [Z¥ö > 10 5B 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F6A55A5B10, 320 bytes long.
Data: <@bZ¥ö èY¥ö > 40 62 5A A5 F6 01 00 00 20 E8 59 A5 F6 01 00 00
{281} normal block at 0x000001F6A55A6BF0, 16 bytes long.
Data: <@qZ¥ö > 40 71 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F6A55A6970, 16 bytes long.
Data: < qZ¥ö > 18 71 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F6A559E7C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001F6A55A60B0, 16 bytes long.
Data: <ðpZ¥ö > F0 70 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F6A559EE80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001F6A55A61F0, 16 bytes long.
Data: <8pZ¥ö > 38 70 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F6A55A6510, 16 bytes long.
Data: < pZ¥ö > 10 70 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F6A55A5E80, 16 bytes long.
Data: <èoZ¥ö > E8 6F 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F6A55A6380, 16 bytes long.
Data: <ÀoZ¥ö > C0 6F 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F6A55A6C90, 16 bytes long.
Data: < oZ¥ö > 98 6F 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F6A55A6420, 16 bytes long.
Data: <poZ¥ö > 70 6F 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F6A55A6150, 16 bytes long.
Data: <@þY¥ö > 40 FE 59 A5 F6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F6A559FE40, 40 bytes long.
Data: <PaZ¥ö P ñ¦ö > 50 61 5A A5 F6 01 00 00 50 08 F1 A6 F6 01 00 00
{267} normal block at 0x000001F6A55A6CE0, 16 bytes long.
Data: <PoZ¥ö > 50 6F 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F6A55A6100, 16 bytes long.
Data: <(oZ¥ö > 28 6F 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F6A559F2A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001F6A55A6060, 16 bytes long.
Data: < oZ¥ö > 00 6F 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F6A55A6F00, 992 bytes long.
Data: <``Z¥ö  òY¥ö > 60 60 5A A5 F6 01 00 00 A0 F2 59 A5 F6 01 00 00
{99} normal block at 0x000001F6A559EC40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001F6A55999C0, 16 bytes long.
Data: < Z¥ö > 80 03 5A A5 F6 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001F6A55A0380, 40 bytes long.
Data: <À Y¥ö @ìY¥ö > C0 99 59 A5 F6 01 00 00 40 EC 59 A5 F6 01 00 00
{76} normal block at 0x000001F6A559A0F0, 16 bytes long.
Data: < ê¹<ö > 80 EA B9 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001F6A559A050, 16 bytes long.
Data: <@é¹<ö > 40 E9 B9 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F6A5599AB0, 16 bytes long.
Data: <øW¶<ö > F8 57 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F6A559A280, 16 bytes long.
Data: <ØW¶<ö > D8 57 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F6A559A140, 16 bytes long.
Data: <P ¶<ö > 50 04 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F6A5599D80, 16 bytes long.
Data: <0 ¶<ö > 30 04 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F6A5599D30, 16 bytes long.
Data: <à ¶<ö > E0 02 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F6A559A0A0, 16 bytes long.
Data: < ¶<ö > 10 04 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F6A559A3C0, 16 bytes long.
Data: <p ¶<ö > 70 04 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F6A55998D0, 16 bytes long.
Data: < À´<ö > 18 C0 B4 3C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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