Task 38602841

Name MCL1_A02_A14_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND6651_1
Workunit 31557175
Created 10 Apr 2026, 8:02:57 UTC
Sent 10 Apr 2026, 8:03:22 UTC
Report deadline 15 Apr 2026, 8:03:22 UTC
Received 10 Apr 2026, 10:32:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 2 hours 14 min 58 sec
CPU time 2 hours 14 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.30 MB
Peak swap size 6.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:17:40 (26628): wrapper (7.9.26016): starting
10:17:40 (26628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
run.bat
run.sh
10:17:41 (26628): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:17:41 (26628): 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\1\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\1\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
12:31:44 (26628): C:/Windows/system32/cmd.exe exited; CPU time 8056.406250
12:31:44 (26628): 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: 156053509 bytes.
Dumping objects ->
{3835260} normal block at 0x000002EFAE3A72D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002EFAE3A6930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002EFAE3A7260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000002EFAE3A7180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002EFAE3A71F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000002EFAFEBC7D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000002EFAE3DAD20, 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) : {3835171} normal block at 0x000002EFAE378590, 8 bytes long.
 Data: <  &#200;&#175;&#239;   > 00 00 C8 AF EF 02 00 00 
{3834557} normal block at 0x000002EFAE3DA430, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002EFAE378950, 8 bytes long.
 Data: <@P&#250;&#175;&#239;   > 40 50 FA AF EF 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002EFAE37E400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002EFAE366380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002EFAE3837B0, 16 bytes long.
 Data: < C8&#174;&#239;           > 08 43 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002EFAE3833A0, 16 bytes long.
 Data: <&#224;B8&#174;&#239;           > E0 42 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002EFAE37D0C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002EFAE382D60, 16 bytes long.
 Data: <&#184;B8&#174;&#239;           > B8 42 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002EFAE383490, 16 bytes long.
 Data: < B8&#174;&#239;           > 90 42 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002EFAE383350, 16 bytes long.
 Data: <hB8&#174;&#239;           > 68 42 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002EFAE3832B0, 16 bytes long.
 Data: <@B8&#174;&#239;           > 40 42 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002EFAE37F0A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002EFAE383210, 16 bytes long.
 Data: <h&#195;6&#174;&#239;           > 68 C3 36 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002EFAE37D000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002EFAE383AD0, 16 bytes long.
 Data: <@&#195;6&#174;&#239;           > 40 C3 36 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002EFAE383120, 16 bytes long.
 Data: < &#195;6&#174;&#239;           > 18 C3 36 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002EFAE382CC0, 16 bytes long.
 Data: <&#240;&#194;6&#174;&#239;           > F0 C2 36 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002EFAE383A80, 16 bytes long.
 Data: <&#200;&#194;6&#174;&#239;           > C8 C2 36 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002EFAE383760, 16 bytes long.
 Data: <&#160;&#194;6&#174;&#239;           > A0 C2 36 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002EFAE382F40, 16 bytes long.
 Data: <x&#194;6&#174;&#239;           > 78 C2 36 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002EFAE37CF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002EFAE383030, 16 bytes long.
 Data: <P&#194;6&#174;&#239;           > 50 C2 36 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002EFAE36C250, 320 bytes long.
 Data: <008&#174;&#239;   @&#207;7&#174;&#239;   > 30 30 38 AE EF 02 00 00 40 CF 37 AE EF 02 00 00 
{274} normal block at 0x000002EFAE383260, 16 bytes long.
 Data: < B8&#174;&#239;           > 20 42 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002EFAE382C20, 16 bytes long.
 Data: <&#248;A8&#174;&#239;           > F8 41 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002EFAE37CD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002EFAE3833F0, 16 bytes long.
 Data: <&#208;A8&#174;&#239;           > D0 41 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002EFAE37CB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002EFAE382F90, 16 bytes long.
 Data: < A8&#174;&#239;           > 18 41 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002EFAE3835D0, 16 bytes long.
 Data: <&#240;@8&#174;&#239;           > F0 40 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002EFAE383170, 16 bytes long.
 Data: <&#200;@8&#174;&#239;           > C8 40 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002EFAE383B70, 16 bytes long.
 Data: <&#160;@8&#174;&#239;           > A0 40 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002EFAE3838F0, 16 bytes long.
 Data: <x@8&#174;&#239;           > 78 40 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002EFAE3836C0, 16 bytes long.
 Data: <P@8&#174;&#239;           > 50 40 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002EFAE383300, 16 bytes long.
 Data: <&#240;&#234;7&#174;&#239;           > F0 EA 37 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002EFAE37EAF0, 40 bytes long.
 Data: < 38&#174;&#239;   &#208;&#199;&#235;&#175;&#239;   > 00 33 38 AE EF 02 00 00 D0 C7 EB AF EF 02 00 00 
{260} normal block at 0x000002EFAE383440, 16 bytes long.
 Data: <0@8&#174;&#239;           > 30 40 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002EFAE383A30, 16 bytes long.
 Data: < @8&#174;&#239;           > 08 40 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002EFAE37CEE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002EFAE383710, 16 bytes long.
 Data: <&#224;?8&#174;&#239;           > E0 3F 38 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002EFAE383FE0, 992 bytes long.
 Data: < 78&#174;&#239;   &#224;&#206;7&#174;&#239;   > 10 37 38 AE EF 02 00 00 E0 CE 37 AE EF 02 00 00 
{92} normal block at 0x000002EFAE37CB20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002EFAE378540, 16 bytes long.
 Data: < &#238;7&#174;&#239;           > 00 EE 37 AE EF 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002EFAE37EE00, 40 bytes long.
 Data: <@&#133;7&#174;&#239;    &#203;7&#174;&#239;   > 40 85 37 AE EF 02 00 00 20 CB 37 AE EF 02 00 00 
{69} normal block at 0x000002EFAE377DC0, 16 bytes long.
 Data: < &#234;6&#175;&#246;           > 80 EA 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002EFAE3788B0, 16 bytes long.
 Data: <@&#233;6&#175;&#246;           > 40 E9 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002EFAE378810, 16 bytes long.
 Data: <&#248;W3&#175;&#246;           > F8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002EFAE3780E0, 16 bytes long.
 Data: <&#216;W3&#175;&#246;           > D8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002EFAE378400, 16 bytes long.
 Data: <P 3&#175;&#246;           > 50 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002EFAE3783B0, 16 bytes long.
 Data: <0 3&#175;&#246;           > 30 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002EFAE378360, 16 bytes long.
 Data: <&#224; 3&#175;&#246;           > E0 02 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002EFAE377F50, 16 bytes long.
 Data: <  3&#175;&#246;           > 10 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002EFAE378040, 16 bytes long.
 Data: <p 3&#175;&#246;           > 70 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002EFAE3782C0, 16 bytes long.
 Data: < &#192;1&#175;&#246;           > 18 C0 31 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra