Task 38598422

Name MCL1_A08_A40_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND8250_3
Workunit 31552887
Created 8 Apr 2026, 9:46:25 UTC
Sent 8 Apr 2026, 9:49:22 UTC
Report deadline 13 Apr 2026, 9:49:22 UTC
Received 8 Apr 2026, 14:54:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627872
Run time 1 hours 52 min 1 sec
CPU time 1 hours 49 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,121.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.51 MB
Peak swap size 6.63 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:03:09 (30564): wrapper (7.9.26016): starting
15:03:09 (30564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
15:03:10 (30564): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:03:10 (30564): 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
16:54:25 (30564): C:/Windows/system32/cmd.exe exited; CPU time 6597.281250
16:54:25 (30564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 109445205 bytes.
Dumping objects ->
{3835257} normal block at 0x00000213BC714900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000213BC714F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000213BC714E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x00000213BC714D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x00000213BC714970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x00000213BE404970, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x00000213BC73B0C0, 180 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) : {3835168} normal block at 0x00000213BC70CF80, 8 bytes long.
 Data: <  &#187;&#188;    > 00 00 BB BC 13 02 00 00 
{3834560} normal block at 0x00000213BC73A580, 180 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 0x00000213BC70DA70, 8 bytes long.
 Data: <@&#216;o&#188;    > 40 D8 6F BC 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000213BC700E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000213BC702600, 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 0x00000213BC715F10, 16 bytes long.
 Data: <&#248;gq&#188;            > F8 67 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000213BC716230, 16 bytes long.
 Data: <&#208;gq&#188;            > D0 67 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000213BC710DB0, 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 0x00000213BC7158D0, 16 bytes long.
 Data: <&#168;gq&#188;            > A8 67 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000213BC715CE0, 16 bytes long.
 Data: < gq&#188;            > 80 67 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000213BC7160F0, 16 bytes long.
 Data: <Xgq&#188;            > 58 67 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000213BC7160A0, 16 bytes long.
 Data: <0gq&#188;            > 30 67 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000213BC714DD0, 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 0x00000213BC715B00, 16 bytes long.
 Data: <(&#239;o&#188;            > 28 EF 6F BC 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000213BC710ED0, 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 0x00000213BC7161E0, 16 bytes long.
 Data: < &#239;o&#188;            > 00 EF 6F BC 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000213BC7163C0, 16 bytes long.
 Data: <&#216;&#238;o&#188;            > D8 EE 6F BC 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000213BC716140, 16 bytes long.
 Data: <&#176;&#238;o&#188;            > B0 EE 6F BC 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000213BC716370, 16 bytes long.
 Data: < &#238;o&#188;            > 88 EE 6F BC 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000213BC716190, 16 bytes long.
 Data: <`&#238;o&#188;            > 60 EE 6F BC 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000213BC716050, 16 bytes long.
 Data: <8&#238;o&#188;            > 38 EE 6F BC 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000213BC710930, 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 0x00000213BC715880, 16 bytes long.
 Data: < &#238;o&#188;            > 10 EE 6F BC 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000213BC6FEE10, 320 bytes long.
 Data: < Xq&#188;    0	q&#188;    > 80 58 71 BC 13 02 00 00 30 09 71 BC 13 02 00 00 
{274} normal block at 0x00000213BC716460, 16 bytes long.
 Data: < gq&#188;            > 10 67 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000213BC715790, 16 bytes long.
 Data: <&#232;fq&#188;            > E8 66 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000213BC7116B0, 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 0x00000213BC716000, 16 bytes long.
 Data: <&#192;fq&#188;            > C0 66 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000213BC711530, 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 0x00000213BC715740, 16 bytes long.
 Data: < fq&#188;            > 08 66 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000213BC716320, 16 bytes long.
 Data: <&#224;eq&#188;            > E0 65 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000213BC715FB0, 16 bytes long.
 Data: <&#184;eq&#188;            > B8 65 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000213BC715D80, 16 bytes long.
 Data: < eq&#188;            > 90 65 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000213BC715830, 16 bytes long.
 Data: <heq&#188;            > 68 65 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000213BC7156F0, 16 bytes long.
 Data: <@eq&#188;            > 40 65 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000213BC715E70, 16 bytes long.
 Data: < Pq&#188;            > 00 50 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000213BC715000, 40 bytes long.
 Data: <p^q&#188;    pI@&#190;    > 70 5E 71 BC 13 02 00 00 70 49 40 BE 13 02 00 00 
{260} normal block at 0x00000213BC715F60, 16 bytes long.
 Data: < eq&#188;            > 20 65 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000213BC7159C0, 16 bytes long.
 Data: <&#248;dq&#188;            > F8 64 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000213BC711050, 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 0x00000213BC7156A0, 16 bytes long.
 Data: <&#208;dq&#188;            > D0 64 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000213BC7164D0, 992 bytes long.
 Data: <&#160;Vq&#188;    P q&#188;    > A0 56 71 BC 13 02 00 00 50 10 71 BC 13 02 00 00 
{92} normal block at 0x00000213BC710CF0, 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 0x00000213BC70DA20, 16 bytes long.
 Data: <&#224; q&#188;            > E0 06 71 BC 13 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000213BC7106E0, 40 bytes long.
 Data: < &#218;p&#188;    &#240; q&#188;    > 20 DA 70 BC 13 02 00 00 F0 0C 71 BC 13 02 00 00 
{69} normal block at 0x00000213BC70D700, 16 bytes long.
 Data: < &#234;&#214; &#247;           > 80 EA D6 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000213BC70D200, 16 bytes long.
 Data: <@&#233;&#214; &#247;           > 40 E9 D6 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000213BC70D110, 16 bytes long.
 Data: <&#248;W&#211; &#247;           > F8 57 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000213BC70D890, 16 bytes long.
 Data: <&#216;W&#211; &#247;           > D8 57 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000213BC70DED0, 16 bytes long.
 Data: <P &#211; &#247;           > 50 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000213BC70D610, 16 bytes long.
 Data: <0 &#211; &#247;           > 30 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000213BC70D4D0, 16 bytes long.
 Data: <&#224; &#211; &#247;           > E0 02 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000213BC70DE80, 16 bytes long.
 Data: <  &#211; &#247;           > 10 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000213BC70DCA0, 16 bytes long.
 Data: <p &#211; &#247;           > 70 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000213BC70D570, 16 bytes long.
 Data: < &#192;&#209; &#247;           > 18 C0 D1 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra