Task 38600721
| Name | MCL1_A38_A29_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND7650_0 |
| Workunit | 31555396 |
| Created | 9 Apr 2026, 6:27:58 UTC |
| Sent | 9 Apr 2026, 6:28:00 UTC |
| Report deadline | 14 Apr 2026, 6:28:00 UTC |
| Received | 9 Apr 2026, 16:01:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651345 |
| Run time | 3 hours 44 min 59 sec |
| CPU time | 3 hours 8 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,135.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 510.12 MB |
| Peak swap size | 12.63 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:05:45 (17316): wrapper (7.9.26016): starting
07:05:45 (17316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A29_0.pdb
QB_A38_A29_0.xml
QB_A38_A29.inpcrd
QB_A38_A29_input.yaml
QB_A38_A29.pdb
QB_A38_A29.prmtop
QB_A38_A29_sys.xml
run.bat
run.sh
07:05:46 (17316): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:05:46 (17316): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:50:04 (17316): C:/Windows/system32/cmd.exe exited; CPU time 11282.750000
10:50:04 (17316): 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: 168539517 bytes.
Dumping objects ->
{3835564} normal block at 0x000001BF99D818C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835553} normal block at 0x000001BF99D81850, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x000001BF99D81CB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835531} normal block at 0x000001BF99D81D90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835520} normal block at 0x000001BF99D817E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835489} normal block at 0x000001BF99E775C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835478} normal block at 0x000001BF99F03D40, 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) : {3835475} normal block at 0x000001BF97F7D450, 8 bytes long.
Data: < H ¿ > 00 00 48 98 BF 01 00 00
{3834699} normal block at 0x000001BF99F03C10, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001BF97F7DB80, 8 bytes long.
Data: < 7ð ¿ > 90 37 F0 99 BF 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001BF97F71330, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BF97F71A90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001BF97F851F0, 16 bytes long.
Data: <h[ø—¿ > 68 5B F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BF97F84A20, 16 bytes long.
Data: <@[ø—¿ > 40 5B F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BF97F80380, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001BF97F84610, 16 bytes long.
Data: < [ø—¿ > 18 5B F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BF97F84E30, 16 bytes long.
Data: <ðZø—¿ > F0 5A F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BF97F84660, 16 bytes long.
Data: <ÈZø—¿ > C8 5A F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BF97F849D0, 16 bytes long.
Data: < Zø—¿ > A0 5A F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BF97F6E0C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001BF97F84700, 16 bytes long.
Data: <( ø—¿ > 28 00 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BF97F80F80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001BF97F85330, 16 bytes long.
Data: < ø—¿ > 00 00 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BF97F84840, 16 bytes long.
Data: <Øÿ÷—¿ > D8 FF F7 97 BF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BF97F84890, 16 bytes long.
Data: <°ÿ÷—¿ > B0 FF F7 97 BF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BF97F84DE0, 16 bytes long.
Data: < ÿ÷—¿ > 88 FF F7 97 BF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BF97F845C0, 16 bytes long.
Data: <`ÿ÷—¿ > 60 FF F7 97 BF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BF97F84FC0, 16 bytes long.
Data: <8ÿ÷—¿ > 38 FF F7 97 BF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BF97F806E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001BF97F84930, 16 bytes long.
Data: < ÿ÷—¿ > 10 FF F7 97 BF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BF97F7FF10, 320 bytes long.
Data: <0Iø—¿ à ø—¿ > 30 49 F8 97 BF 01 00 00 E0 06 F8 97 BF 01 00 00
{271} normal block at 0x000001BF97F84980, 16 bytes long.
Data: < Zø—¿ > 80 5A F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BF97F84B10, 16 bytes long.
Data: <XZø—¿ > 58 5A F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BF97F80F20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001BF97F84F70, 16 bytes long.
Data: <0Zø—¿ > 30 5A F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BF97F80200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001BF97F847F0, 16 bytes long.
Data: <xYø—¿ > 78 59 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BF97F846B0, 16 bytes long.
Data: <PYø—¿ > 50 59 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BF97F84C50, 16 bytes long.
Data: <(Yø—¿ > 28 59 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BF97F848E0, 16 bytes long.
Data: < Yø—¿ > 00 59 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BF97F84D40, 16 bytes long.
Data: <ØXø—¿ > D8 58 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BF97F85150, 16 bytes long.
Data: <°Xø—¿ > B0 58 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BF97F84E80, 16 bytes long.
Data: <ð½ö—¿ > F0 BD F6 97 BF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BF97F6BDF0, 40 bytes long.
Data: < Nø—¿ Àuç ¿ > 80 4E F8 97 BF 01 00 00 C0 75 E7 99 BF 01 00 00
{257} normal block at 0x000001BF97F84ED0, 16 bytes long.
Data: < Xø—¿ > 90 58 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BF97F84F20, 16 bytes long.
Data: <hXø—¿ > 68 58 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001BF97F80C20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001BF97F84D90, 16 bytes long.
Data: <@Xø—¿ > 40 58 F8 97 BF 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001BF97F85840, 992 bytes long.
Data: < Mø—¿ ø—¿ > 90 4D F8 97 BF 01 00 00 20 0C F8 97 BF 01 00 00
{89} normal block at 0x000001BF97F80E00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001BF97F7D3B0, 16 bytes long.
Data: <ÀÃö—¿ > C0 C3 F6 97 BF 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001BF97F6C3C0, 40 bytes long.
Data: <°Ó÷—¿ ø—¿ > B0 D3 F7 97 BF 01 00 00 00 0E F8 97 BF 01 00 00
{66} normal block at 0x000001BF97F7D180, 16 bytes long.
Data: < ê›Äö > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BF97F7D400, 16 bytes long.
Data: <@é›Äö > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BF97F7D360, 16 bytes long.
Data: <øW Äö > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BF97F7CF50, 16 bytes long.
Data: <ØW Äö > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BF97F7D130, 16 bytes long.
Data: <P Äö > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BF97F7D040, 16 bytes long.
Data: <0 Äö > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BF97F7CC80, 16 bytes long.
Data: <à Äö > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BF97F7D950, 16 bytes long.
Data: < Äö > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BF97F7D680, 16 bytes long.
Data: <p Äö > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001BF97F7D1D0, 16 bytes long.
Data: < À–Äö > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra