Task 38622607
| Name | p38_2_A05_A33_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND3720_1 |
| Workunit | 31573328 |
| Created | 20 Apr 2026, 20:17:05 UTC |
| Sent | 20 Apr 2026, 20:17:10 UTC |
| Report deadline | 25 Apr 2026, 20:17:10 UTC |
| Received | 21 Apr 2026, 4:04:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618582 |
| Run time | 4 hours 52 min 23 sec |
| CPU time | 4 hours 52 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,073.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 281.11 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
16:13:11 (13976): wrapper (7.9.26016): starting
16:13:11 (13976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
16:13:13 (13976): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:13:13 (13976): 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\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 'C:\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
21:01:01 (13976): C:/Windows/system32/cmd.exe exited; CPU time 17543.968750
21:01:01 (13976): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 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: 227322539 bytes.
Dumping objects ->
{3835322} normal block at 0x00000190C56D3770, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x00000190C56D3C40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x00000190C56D41F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835289} normal block at 0x00000190C3885310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x00000190C38852A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835247} normal block at 0x00000190C5644A50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x00000190C55703B0, 155 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) : {3835233} normal block at 0x00000190C387DD70, 8 bytes long.
Data: < Ã > 00 00 80 C3 90 01 00 00
{3834585} normal block at 0x00000190C5570570, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x00000190C387D820, 8 bytes long.
Data: < ׆à > 80 D7 86 C3 90 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000190C3870F30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000190C3871E10, 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 0x00000190C3885AA0, 16 bytes long.
Data: < j à > 18 6A 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000190C38864A0, 16 bytes long.
Data: <ði à > F0 69 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000190C38809D0, 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 0x00000190C3885C80, 16 bytes long.
Data: <Èi à > C8 69 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000190C3885A50, 16 bytes long.
Data: < i à > A0 69 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000190C3885870, 16 bytes long.
Data: <xi à > 78 69 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000190C3886360, 16 bytes long.
Data: <Pi à > 50 69 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000190C3885620, 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 0x00000190C3885D20, 16 bytes long.
Data: <Øò†Ã > D8 F2 86 C3 90 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000190C3881330, 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 0x00000190C3885E60, 16 bytes long.
Data: <°ò†Ã > B0 F2 86 C3 90 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000190C3885C30, 16 bytes long.
Data: < ò†Ã > 88 F2 86 C3 90 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000190C3885730, 16 bytes long.
Data: <`ò†Ã > 60 F2 86 C3 90 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000190C3886310, 16 bytes long.
Data: <8ò†Ã > 38 F2 86 C3 90 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000190C3885CD0, 16 bytes long.
Data: < ò†Ã > 10 F2 86 C3 90 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000190C3885B90, 16 bytes long.
Data: <èñ†Ã > E8 F1 86 C3 90 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000190C38812D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000190C3886450, 16 bytes long.
Data: <Àñ†Ã > C0 F1 86 C3 90 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000190C386F1C0, 320 bytes long.
Data: <Pd à Рà > 50 64 88 C3 90 01 00 00 D0 12 88 C3 90 01 00 00
{276} normal block at 0x00000190C3885820, 16 bytes long.
Data: <0i à > 30 69 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000190C3885A00, 16 bytes long.
Data: < i à > 08 69 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000190C3880EB0, 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 0x00000190C3885B40, 16 bytes long.
Data: <àh à > E0 68 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000190C38818D0, 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 0x00000190C3885DC0, 16 bytes long.
Data: <(h à > 28 68 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000190C3885EB0, 16 bytes long.
Data: < h à > 00 68 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000190C3886680, 16 bytes long.
Data: <Øg à > D8 67 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000190C3885BE0, 16 bytes long.
Data: <°g à > B0 67 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000190C38865E0, 16 bytes long.
Data: < g à > 88 67 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000190C3886400, 16 bytes long.
Data: <`g à > 60 67 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000190C38862C0, 16 bytes long.
Data: <`T Ã > 60 54 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000190C3885460, 40 bytes long.
Data: <Àb à PJdÅ > C0 62 88 C3 90 01 00 00 50 4A 64 C5 90 01 00 00
{262} normal block at 0x00000190C3885F00, 16 bytes long.
Data: <@g à > 40 67 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000190C38864F0, 16 bytes long.
Data: < g à > 18 67 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000190C3881210, 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 0x00000190C38863B0, 16 bytes long.
Data: <ðf à > F0 66 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000190C38866F0, 992 bytes long.
Data: <°c à à > B0 63 88 C3 90 01 00 00 10 12 88 C3 90 01 00 00
{94} normal block at 0x00000190C3880FD0, 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 0x00000190C387D780, 16 bytes long.
Data: <pP Ã > 70 50 88 C3 90 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000190C3885070, 40 bytes long.
Data: < ׇà Рà > 80 D7 87 C3 90 01 00 00 D0 0F 88 C3 90 01 00 00
{71} normal block at 0x00000190C387D690, 16 bytes long.
Data: < êÁ ÷ > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000190C387DF00, 16 bytes long.
Data: <@éÁ ÷ > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000190C387D550, 16 bytes long.
Data: <øW¾ ÷ > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000190C387DA50, 16 bytes long.
Data: <ØW¾ ÷ > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000190C387D460, 16 bytes long.
Data: <P ¾ ÷ > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000190C387DE10, 16 bytes long.
Data: <0 ¾ ÷ > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000190C387D5F0, 16 bytes long.
Data: <à ¾ ÷ > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000190C387D4B0, 16 bytes long.
Data: < ¾ ÷ > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000190C387DA00, 16 bytes long.
Data: <p ¾ ÷ > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000190C387DAF0, 16 bytes long.
Data: < À¼ ÷ > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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