Task 38598219

Name MCL1_A35_A41_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND6058_2
Workunit 31553163
Created 8 Apr 2026, 9:07:33 UTC
Sent 8 Apr 2026, 9:20:13 UTC
Report deadline 13 Apr 2026, 9:20:13 UTC
Received 9 Apr 2026, 5:29:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643393
Run time 1 hours 56 min 27 sec
CPU time 1 hours 55 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.44 MB
Peak swap size 3.62 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:33:15 (12256): wrapper (7.9.26016): starting
05:33:15 (12256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A41_0.pdb
QB_A35_A41_0.xml
QB_A35_A41.inpcrd
QB_A35_A41_input.yaml
QB_A35_A41.pdb
QB_A35_A41.prmtop
QB_A35_A41_sys.xml
run.bat
run.sh
05:33:18 (12256): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:33:18 (12256): 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
07:28:38 (12256): C:/Windows/system32/cmd.exe exited; CPU time 6910.750000
07:28:38 (12256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 92415977 bytes.
Dumping objects ->
{3835224} normal block at 0x0000011E3EF4A3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000011E3EF4AA80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000011E3EF49CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x0000011E3EF4A460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000011E3EF4A620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x0000011E3EEEA030, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x0000011E3EE4DF60, 141 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) : {3835135} normal block at 0x0000011E3D336900, 8 bytes long.
 Data: <   ?    > 00 00 05 3F 1E 01 00 00 
{3834537} normal block at 0x0000011E3EE4D740, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000011E3D336720, 8 bytes long.
 Data: <0&#234;&#228;>    > 30 EA E4 3E 1E 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000011E3D33F390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000011E3D327400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000011E3D341050, 16 bytes long.
 Data: <&#200; 4=            > C8 15 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011E3D340C90, 16 bytes long.
 Data: <&#160; 4=            > A0 15 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000011E3D339500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000011E3D340D80, 16 bytes long.
 Data: <x 4=            > 78 15 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011E3D340880, 16 bytes long.
 Data: <P 4=            > 50 15 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011E3D341230, 16 bytes long.
 Data: <( 4=            > 28 15 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011E3D340EC0, 16 bytes long.
 Data: <  4=            > 00 15 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000011E3D33B2F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000011E3D341190, 16 bytes long.
 Data: <(P2=            > 28 50 32 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011E3D3394A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000011E3D3403D0, 16 bytes long.
 Data: < P2=            > 00 50 32 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011E3D340C40, 16 bytes long.
 Data: <&#216;O2=            > D8 4F 32 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011E3D340BF0, 16 bytes long.
 Data: <&#176;O2=            > B0 4F 32 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000011E3D3411E0, 16 bytes long.
 Data: < O2=            > 88 4F 32 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011E3D340DD0, 16 bytes long.
 Data: <`O2=            > 60 4F 32 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000011E3D340E70, 16 bytes long.
 Data: <8O2=            > 38 4F 32 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011E3D339E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000011E3D340B50, 16 bytes long.
 Data: < O2=            > 10 4F 32 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000011E3D324F10, 320 bytes long.
 Data: <P 4=    `&#158;3=    > 50 0B 34 3D 1E 01 00 00 60 9E 33 3D 1E 01 00 00 
{273} normal block at 0x0000011E3D340CE0, 16 bytes long.
 Data: <&#224; 4=            > E0 14 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011E3D340A60, 16 bytes long.
 Data: <&#184; 4=            > B8 14 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000011E3D339D40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000011E3D340600, 16 bytes long.
 Data: <  4=            > 90 14 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011E3D3393E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000011E3D341140, 16 bytes long.
 Data: <&#216; 4=            > D8 13 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011E3D3406A0, 16 bytes long.
 Data: <&#176; 4=            > B0 13 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000011E3D340A10, 16 bytes long.
 Data: <  4=            > 88 13 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011E3D340D30, 16 bytes long.
 Data: <` 4=            > 60 13 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011E3D340470, 16 bytes long.
 Data: <8 4=            > 38 13 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000011E3D3405B0, 16 bytes long.
 Data: <  4=            > 10 13 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011E3D3407E0, 16 bytes long.
 Data: <p&#182;3=            > 70 B6 33 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000011E3D33B670, 40 bytes long.
 Data: <&#224; 4=    0&#160;&#238;>    > E0 07 34 3D 1E 01 00 00 30 A0 EE 3E 1E 01 00 00 
{259} normal block at 0x0000011E3D340AB0, 16 bytes long.
 Data: <&#240; 4=            > F0 12 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000011E3D340F60, 16 bytes long.
 Data: <&#200; 4=            > C8 12 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000011E3D339080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000011E3D3409C0, 16 bytes long.
 Data: <&#160; 4=            > A0 12 34 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000011E3D3412A0, 992 bytes long.
 Data: <&#192;	4=      3=    > C0 09 34 3D 1E 01 00 00 80 90 33 3D 1E 01 00 00 
{91} normal block at 0x0000011E3D339200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000011E3D336680, 16 bytes long.
 Data: < &#181;3=            > 20 B5 33 3D 1E 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000011E3D33B520, 40 bytes long.
 Data: < f3=     &#146;3=    > 80 66 33 3D 1E 01 00 00 00 92 33 3D 1E 01 00 00 
{68} normal block at 0x0000011E3D3369A0, 16 bytes long.
 Data: < &#234;&#178;W&#246;           > 80 EA B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000011E3D337080, 16 bytes long.
 Data: <@&#233;&#178;W&#246;           > 40 E9 B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000011E3D336AE0, 16 bytes long.
 Data: <&#248;W&#175;W&#246;           > F8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000011E3D336860, 16 bytes long.
 Data: <&#216;W&#175;W&#246;           > D8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000011E3D336CC0, 16 bytes long.
 Data: <P &#175;W&#246;           > 50 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000011E3D336810, 16 bytes long.
 Data: <0 &#175;W&#246;           > 30 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000011E3D3366D0, 16 bytes long.
 Data: <&#224; &#175;W&#246;           > E0 02 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000011E3D3365E0, 16 bytes long.
 Data: <  &#175;W&#246;           > 10 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000011E3D336FE0, 16 bytes long.
 Data: <p &#175;W&#246;           > 70 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000011E3D337030, 16 bytes long.
 Data: < &#192;&#173;W&#246;           > 18 C0 AD 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra