Task 38609380

Name MCL1_A37_A11_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND3608_0
Workunit 31562458
Created 14 Apr 2026, 23:20:23 UTC
Sent 14 Apr 2026, 23:21:14 UTC
Report deadline 19 Apr 2026, 23:21:14 UTC
Received 15 Apr 2026, 5:24:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649549
Run time 2 hours 49 min
CPU time 2 hours 48 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,660.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.09 MB
Peak swap size 9.65 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:35:54 (11472): wrapper (7.9.26016): starting
19:35:54 (11472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
run.bat
run.sh
19:35:55 (11472): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:35:55 (11472): 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
22:23:43 (11472): C:/Windows/system32/cmd.exe exited; CPU time 10131.437500
22:23:43 (11472): 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: 142915845 bytes.
Dumping objects ->
{3835503} normal block at 0x0000029133155180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x0000029133155110, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000029133155420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835470} normal block at 0x00000291331556C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000029133155650, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835428} normal block at 0x0000029134DF9E40, 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) : {3835415} normal block at 0x000002913314D930, 8 bytes long.
 Data: <   3&#145;   > 00 00 0D 33 91 02 00 00 
{3833953} normal block at 0x000002913314D8E0, 8 bytes long.
 Data: <&#224;&#215; 3&#145;   > E0 D7 13 33 91 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000291331410D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000291331421D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000291331561A0, 16 bytes long.
 Data: <(k 3&#145;           > 28 6B 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029133156510, 16 bytes long.
 Data: < k 3&#145;           > 00 6B 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000291331514C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000291331566F0, 16 bytes long.
 Data: <&#216;j 3&#145;           > D8 6A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000291331564C0, 16 bytes long.
 Data: <&#176;j 3&#145;           > B0 6A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029133155CF0, 16 bytes long.
 Data: < j 3&#145;           > 88 6A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029133156290, 16 bytes long.
 Data: <`j 3&#145;           > 60 6A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000291331552D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000029133155BB0, 16 bytes long.
 Data: <   3&#145;           > 08 0B 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000291331511C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000291331566A0, 16 bytes long.
 Data: <&#224;  3&#145;           > E0 0A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029133156650, 16 bytes long.
 Data: <&#184;  3&#145;           > B8 0A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029133155FC0, 16 bytes long.
 Data: <   3&#145;           > 90 0A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029133155AC0, 16 bytes long.
 Data: <h  3&#145;           > 68 0A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000291331562E0, 16 bytes long.
 Data: <@  3&#145;           > 40 0A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029133155B10, 16 bytes long.
 Data: <   3&#145;           > 18 0A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029133151160, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000291331565B0, 16 bytes long.
 Data: <&#240;	 3&#145;           > F0 09 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000291331509F0, 320 bytes long.
 Data: <&#176;e 3&#145;   `  3&#145;   > B0 65 15 33 91 02 00 00 60 11 15 33 91 02 00 00 
{272} normal block at 0x0000029133155980, 16 bytes long.
 Data: <@j 3&#145;           > 40 6A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029133156470, 16 bytes long.
 Data: < j 3&#145;           > 18 6A 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029133151A60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000291331561F0, 16 bytes long.
 Data: <&#240;i 3&#145;           > F0 69 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029133150FE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000029133156420, 16 bytes long.
 Data: <8i 3&#145;           > 38 69 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029133156740, 16 bytes long.
 Data: < i 3&#145;           > 10 69 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029133155C00, 16 bytes long.
 Data: <&#232;h 3&#145;           > E8 68 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029133156150, 16 bytes long.
 Data: <&#192;h 3&#145;           > C0 68 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029133155F70, 16 bytes long.
 Data: < h 3&#145;           > 98 68 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029133156330, 16 bytes long.
 Data: <ph 3&#145;           > 70 68 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029133155C50, 16 bytes long.
 Data: <0W 3&#145;           > 30 57 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029133155730, 40 bytes long.
 Data: <P\ 3&#145;   @&#158;&#223;4&#145;   > 50 5C 15 33 91 02 00 00 40 9E DF 34 91 02 00 00 
{258} normal block at 0x0000029133156560, 16 bytes long.
 Data: <Ph 3&#145;           > 50 68 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029133156010, 16 bytes long.
 Data: <(h 3&#145;           > 28 68 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029133150F20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000029133155D90, 16 bytes long.
 Data: < h 3&#145;           > 00 68 15 33 91 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029133156800, 992 bytes long.
 Data: < ] 3&#145;      3&#145;   > 90 5D 15 33 91 02 00 00 20 0F 15 33 91 02 00 00 
{90} normal block at 0x0000029133151580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002913314DB60, 16 bytes long.
 Data: <&#176;&#238; 3&#145;           > B0 EE 13 33 91 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002913313EEB0, 40 bytes long.
 Data: <`&#219; 3&#145;      3&#145;   > 60 DB 14 33 91 02 00 00 80 15 15 33 91 02 00 00 
{67} normal block at 0x000002913314D750, 16 bytes long.
 Data: < &#234;G&#171;&#246;           > 80 EA 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002913314DAC0, 16 bytes long.
 Data: <@&#233;G&#171;&#246;           > 40 E9 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002913314D1B0, 16 bytes long.
 Data: <&#248;WD&#171;&#246;           > F8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002913314E100, 16 bytes long.
 Data: <&#216;WD&#171;&#246;           > D8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002913314DCA0, 16 bytes long.
 Data: <P D&#171;&#246;           > 50 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002913314DDE0, 16 bytes long.
 Data: <0 D&#171;&#246;           > 30 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002913314DE30, 16 bytes long.
 Data: <&#224; D&#171;&#246;           > E0 02 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002913314D610, 16 bytes long.
 Data: <  D&#171;&#246;           > 10 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002913314DD90, 16 bytes long.
 Data: <p D&#171;&#246;           > 70 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002913314D3E0, 16 bytes long.
 Data: < &#192;B&#171;&#246;           > 18 C0 42 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra