Task 38602447

Name MCL1_A35_A41_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND4116_2
Workunit 31556841
Created 10 Apr 2026, 2:00:32 UTC
Sent 10 Apr 2026, 2:00:45 UTC
Report deadline 15 Apr 2026, 2:00:45 UTC
Received 10 Apr 2026, 5:24:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549691
Run time 3 hours 18 min 58 sec
CPU time 3 hours 18 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,144.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 429.43 MB
Peak swap size 6.47 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:01:47 (10800): wrapper (7.9.26016): starting
22:01:47 (10800): 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
22:01:48 (10800): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:01:48 (10800): 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
01:23:42 (10800): C:/Windows/system32/cmd.exe exited; CPU time 11938.375000
01:23:42 (10800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 233834597 bytes.
Dumping objects ->
{3835407} normal block at 0x000001ABC5F41170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835396} normal block at 0x000001ABC5F413A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835385} normal block at 0x000001ABC5F41410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835374} normal block at 0x000001ABC5F40B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x000001ABC5F41100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835332} normal block at 0x000001ABC5FEDCF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835319} normal block at 0x000001ABC44C7310, 8 bytes long.
 Data: <  E&#196;&#171;   > 00 00 45 C4 AB 01 00 00 
{3833957} normal block at 0x000001ABC44C7680, 8 bytes long.
 Data: <`C&#244;&#197;&#171;   > 60 43 F4 C5 AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001ABC44D3190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ABC44B6100, 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 0x000001ABC44D4540, 16 bytes long.
 Data: <&#184;&#211;L&#196;&#171;           > B8 D3 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ABC44D44F0, 16 bytes long.
 Data: < &#211;L&#196;&#171;           > 90 D3 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ABC44CE780, 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 0x000001ABC44D4D60, 16 bytes long.
 Data: <h&#211;L&#196;&#171;           > 68 D3 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ABC44D4180, 16 bytes long.
 Data: <@&#211;L&#196;&#171;           > 40 D3 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ABC44D4C20, 16 bytes long.
 Data: < &#211;L&#196;&#171;           > 18 D3 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ABC44D4EF0, 16 bytes long.
 Data: <&#240;&#210;L&#196;&#171;           > F0 D2 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ABC44CD7D0, 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 0x000001ABC44D4590, 16 bytes long.
 Data: < `K&#196;&#171;           > 98 60 4B C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ABC44CEDE0, 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 0x000001ABC44D4220, 16 bytes long.
 Data: <p`K&#196;&#171;           > 70 60 4B C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ABC44D4400, 16 bytes long.
 Data: <H`K&#196;&#171;           > 48 60 4B C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ABC44D49F0, 16 bytes long.
 Data: < `K&#196;&#171;           > 20 60 4B C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ABC44D4E50, 16 bytes long.
 Data: <&#248;_K&#196;&#171;           > F8 5F 4B C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ABC44D5030, 16 bytes long.
 Data: <&#208;_K&#196;&#171;           > D0 5F 4B C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ABC44D4680, 16 bytes long.
 Data: <&#168;_K&#196;&#171;           > A8 5F 4B C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ABC44CE0C0, 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 0x000001ABC44D47C0, 16 bytes long.
 Data: < _K&#196;&#171;           > 80 5F 4B C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ABC44B5F80, 320 bytes long.
 Data: <&#192;GM&#196;&#171;   &#192;&#224;L&#196;&#171;   > C0 47 4D C4 AB 01 00 00 C0 E0 4C C4 AB 01 00 00 
{274} normal block at 0x000001ABC44D4A40, 16 bytes long.
 Data: <&#208;&#210;L&#196;&#171;           > D0 D2 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ABC44D4EA0, 16 bytes long.
 Data: <&#168;&#210;L&#196;&#171;           > A8 D2 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ABC44CE300, 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 0x000001ABC44D4360, 16 bytes long.
 Data: < &#210;L&#196;&#171;           > 80 D2 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ABC44CE1E0, 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 0x000001ABC44D4130, 16 bytes long.
 Data: <&#200;&#209;L&#196;&#171;           > C8 D1 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ABC44D4CC0, 16 bytes long.
 Data: <&#160;&#209;L&#196;&#171;           > A0 D1 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ABC44D40E0, 16 bytes long.
 Data: <x&#209;L&#196;&#171;           > 78 D1 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ABC44D4BD0, 16 bytes long.
 Data: <P&#209;L&#196;&#171;           > 50 D1 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ABC44D4F40, 16 bytes long.
 Data: <(&#209;L&#196;&#171;           > 28 D1 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ABC44D4B80, 16 bytes long.
 Data: < &#209;L&#196;&#171;           > 00 D1 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ABC44D4950, 16 bytes long.
 Data: <&#224;&#218;L&#196;&#171;           > E0 DA 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ABC44CDAE0, 40 bytes long.
 Data: <PIM&#196;&#171;   &#240;&#220;&#254;&#197;&#171;   > 50 49 4D C4 AB 01 00 00 F0 DC FE C5 AB 01 00 00 
{260} normal block at 0x000001ABC44D4900, 16 bytes long.
 Data: <&#224;&#208;L&#196;&#171;           > E0 D0 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ABC44D4F90, 16 bytes long.
 Data: <&#184;&#208;L&#196;&#171;           > B8 D0 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ABC44CE540, 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 0x000001ABC44D4D10, 16 bytes long.
 Data: < &#208;L&#196;&#171;           > 90 D0 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001ABC44CD090, 992 bytes long.
 Data: < MM&#196;&#171;   @&#229;L&#196;&#171;   > 10 4D 4D C4 AB 01 00 00 40 E5 4C C4 AB 01 00 00 
{92} normal block at 0x000001ABC44CE420, 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 0x000001ABC44C7040, 16 bytes long.
 Data: < &#221;L&#196;&#171;           > 10 DD 4C C4 AB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001ABC44CDD10, 40 bytes long.
 Data: <@pL&#196;&#171;    &#228;L&#196;&#171;   > 40 70 4C C4 AB 01 00 00 20 E4 4C C4 AB 01 00 00 
{69} normal block at 0x000001ABC44C6FA0, 16 bytes long.
 Data: < &#234;&#245;c&#247;           > 80 EA F5 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ABC44C6D70, 16 bytes long.
 Data: <@&#233;&#245;c&#247;           > 40 E9 F5 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ABC44C6CD0, 16 bytes long.
 Data: <&#248;W&#242;c&#247;           > F8 57 F2 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ABC44C7A40, 16 bytes long.
 Data: <&#216;W&#242;c&#247;           > D8 57 F2 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ABC44C74A0, 16 bytes long.
 Data: <P &#242;c&#247;           > 50 04 F2 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ABC44C6C80, 16 bytes long.
 Data: <0 &#242;c&#247;           > 30 04 F2 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ABC44C7400, 16 bytes long.
 Data: <&#224; &#242;c&#247;           > E0 02 F2 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ABC44C71D0, 16 bytes long.
 Data: <  &#242;c&#247;           > 10 04 F2 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ABC44C6F50, 16 bytes long.
 Data: <p &#242;c&#247;           > 70 04 F2 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ABC44C7180, 16 bytes long.
 Data: < &#192;&#240;c&#247;           > 18 C0 F0 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra