Task 38619408
| Name | p38_2_A27_A17_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND9785_0 |
| Workunit | 31570775 |
| Created | 18 Apr 2026, 21:43:13 UTC |
| Sent | 18 Apr 2026, 21:43:19 UTC |
| Report deadline | 23 Apr 2026, 21:43:19 UTC |
| Received | 20 Apr 2026, 8:41:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644191 |
| Run time | 6 hours 56 min 13 sec |
| CPU time | 6 hours 52 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,721.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 663.77 MB |
| Peak swap size | 3.73 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:44:33 (8964): wrapper (7.9.26016): starting
13:44:33 (8964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
13:44:34 (8964): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:44:34 (8964): 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\2\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\2\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
20:39:45 (8964): C:/Windows/system32/cmd.exe exited; CPU time 24775.546875
20:39:45 (8964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 352300085 bytes.
Dumping objects ->
{3835298} normal block at 0x000001DB872655A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001DB87265450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001DB87265920, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000001DB87265610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001DB872654C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000001DB88F69CF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000001DB88FC47B0, 235 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) : {3835209} normal block at 0x000001DB8725D8F0, 8 bytes long.
Data: < Ü Û > 00 00 DC 88 DB 01 00 00
{3834587} normal block at 0x000001DB872650A0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001DB8725E020, 8 bytes long.
Data: < Û$‡Û > 20 DB 24 87 DB 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DB87251050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001DB87251CA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001DB87266A60, 16 bytes long.
Data: < q&‡Û > 18 71 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DB872665B0, 16 bytes long.
Data: <ðp&‡Û > F0 70 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DB872600B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001DB87266510, 16 bytes long.
Data: <Èp&‡Û > C8 70 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DB87266A10, 16 bytes long.
Data: < p&‡Û > A0 70 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DB87266420, 16 bytes long.
Data: <xp&‡Û > 78 70 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DB87266BF0, 16 bytes long.
Data: <Pp&‡Û > 50 70 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DB872657D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001DB872668D0, 16 bytes long.
Data: <x-%‡Û > 78 2D 25 87 DB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DB8725FB70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001DB872666F0, 16 bytes long.
Data: <P-%‡Û > 50 2D 25 87 DB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DB87266650, 16 bytes long.
Data: <(-%‡Û > 28 2D 25 87 DB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DB872663D0, 16 bytes long.
Data: < -%‡Û > 00 2D 25 87 DB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DB87266010, 16 bytes long.
Data: <Ø,%‡Û > D8 2C 25 87 DB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DB87266C90, 16 bytes long.
Data: <°,%‡Û > B0 2C 25 87 DB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DB87265FC0, 16 bytes long.
Data: < ,%‡Û > 88 2C 25 87 DB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DB87260710, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001DB87266380, 16 bytes long.
Data: <`,%‡Û > 60 2C 25 87 DB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DB87252C60, 320 bytes long.
Data: < c&‡Û &‡Û > 80 63 26 87 DB 01 00 00 10 07 26 87 DB 01 00 00
{275} normal block at 0x000001DB87266BA0, 16 bytes long.
Data: <0p&‡Û > 30 70 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DB87266560, 16 bytes long.
Data: < p&‡Û > 08 70 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DB8725F870, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001DB87266330, 16 bytes long.
Data: <ào&‡Û > E0 6F 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DB872606B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001DB87266060, 16 bytes long.
Data: <(o&‡Û > 28 6F 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DB87265F70, 16 bytes long.
Data: < o&‡Û > 00 6F 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DB87266290, 16 bytes long.
Data: <Øn&‡Û > D8 6E 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DB87265F20, 16 bytes long.
Data: <°n&‡Û > B0 6E 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DB87265E30, 16 bytes long.
Data: < n&‡Û > 88 6E 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DB872669C0, 16 bytes long.
Data: <`n&‡Û > 60 6E 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DB87266CE0, 16 bytes long.
Data: <`W&‡Û > 60 57 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DB87265760, 40 bytes long.
Data: <àl&‡Û ðœö Û > E0 6C 26 87 DB 01 00 00 F0 9C F6 88 DB 01 00 00
{261} normal block at 0x000001DB87265ED0, 16 bytes long.
Data: <@n&‡Û > 40 6E 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DB87266880, 16 bytes long.
Data: < n&‡Û > 18 6E 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DB87260110, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001DB87266830, 16 bytes long.
Data: <ðm&‡Û > F0 6D 26 87 DB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DB87266DF0, 992 bytes long.
Data: <0h&‡Û &‡Û > 30 68 26 87 DB 01 00 00 10 01 26 87 DB 01 00 00
{93} normal block at 0x000001DB872604D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001DB8725DD50, 16 bytes long.
Data: < è$‡Û > A0 E8 24 87 DB 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001DB8724E8A0, 40 bytes long.
Data: <PÝ%‡Û Ð &‡Û > 50 DD 25 87 DB 01 00 00 D0 04 26 87 DB 01 00 00
{70} normal block at 0x000001DB8725DC60, 16 bytes long.
Data: < ê©·÷ > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DB8725DB20, 16 bytes long.
Data: <@é©·÷ > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DB8725D670, 16 bytes long.
Data: <øW¦·÷ > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DB8725E250, 16 bytes long.
Data: <ØW¦·÷ > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DB8725D620, 16 bytes long.
Data: <P ¦·÷ > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DB8725D990, 16 bytes long.
Data: <0 ¦·÷ > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DB8725E200, 16 bytes long.
Data: <à ¦·÷ > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DB8725D8A0, 16 bytes long.
Data: < ¦·÷ > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DB8725E070, 16 bytes long.
Data: <p ¦·÷ > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DB8725D850, 16 bytes long.
Data: < À¤·÷ > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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