Task 38612878

Name MCL1_A41_A16_r0_1-QUICO_ATM_OpenFF_MCL1-5-6-RND5317_0
Workunit 31565437
Created 16 Apr 2026, 12:56:40 UTC
Sent 16 Apr 2026, 12:56:44 UTC
Report deadline 21 Apr 2026, 12:56:44 UTC
Received 17 Apr 2026, 5:39:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 3 hours 20 min 59 sec
CPU time 3 hours 19 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 524.91 MB
Peak swap size 12.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:18:59 (16576): wrapper (7.9.26016): starting
04:18:59 (16576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
04:19:00 (16576): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:19:00 (16576): 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:\Boinc\005\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:\Boinc\005\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
07:39:21 (16576): C:/Windows/system32/cmd.exe exited; CPU time 11955.578125
07:39:21 (16576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 381333259 bytes.
Dumping objects ->
{3835538} normal block at 0x0000024D53514B90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000024D5529FC60, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000024D5529F720, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x0000024D5529EFA0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000024D5529F7E0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000024D53514810, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x0000024D5356BCA0, 140 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) : {3835449} normal block at 0x0000024D5350D5E0, 8 bytes long.
 Data: <  JSM   > 00 00 4A 53 4D 02 00 00 
{3834673} normal block at 0x0000024D5356B210, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000024D5350DB30, 8 bytes long.
 Data: <&#160;D+UM   > A0 44 2B 55 4D 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000024D53501500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024D53502170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000024D535160A0, 16 bytes long.
 Data: <&#216;dQSM           > D8 64 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024D53515830, 16 bytes long.
 Data: <&#176;dQSM           > B0 64 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024D53510940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000024D535155B0, 16 bytes long.
 Data: < dQSM           > 88 64 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024D53515A10, 16 bytes long.
 Data: <`dQSM           > 60 64 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024D53515B00, 16 bytes long.
 Data: <8dQSM           > 38 64 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024D53515C90, 16 bytes long.
 Data: < dQSM           > 10 64 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024D53514730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000024D53515EC0, 16 bytes long.
 Data: <  PSM           > 08 06 50 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024D53510E20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000024D53515FB0, 16 bytes long.
 Data: <&#224; PSM           > E0 05 50 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024D53515880, 16 bytes long.
 Data: <&#184; PSM           > B8 05 50 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024D53515380, 16 bytes long.
 Data: <  PSM           > 90 05 50 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024D535159C0, 16 bytes long.
 Data: <h PSM           > 68 05 50 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024D53515BA0, 16 bytes long.
 Data: <@ PSM           > 40 05 50 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024D53515470, 16 bytes long.
 Data: <  PSM           > 18 05 50 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024D53511180, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000024D535157E0, 16 bytes long.
 Data: <&#240; PSM           > F0 04 50 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024D535004F0, 320 bytes long.
 Data: <&#224;WQSM     QSM   > E0 57 51 53 4D 02 00 00 80 11 51 53 4D 02 00 00 
{268} normal block at 0x0000024D53515B50, 16 bytes long.
 Data: <&#240;cQSM           > F0 63 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024D53515510, 16 bytes long.
 Data: <&#200;cQSM           > C8 63 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024D535107C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000024D53515E70, 16 bytes long.
 Data: <&#160;cQSM           > A0 63 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024D53510DC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000024D53515DD0, 16 bytes long.
 Data: <&#232;bQSM           > E8 62 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024D53515560, 16 bytes long.
 Data: <&#192;bQSM           > C0 62 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024D53515BF0, 16 bytes long.
 Data: < bQSM           > 98 62 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024D53516050, 16 bytes long.
 Data: <pbQSM           > 70 62 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024D53515AB0, 16 bytes long.
 Data: <HbQSM           > 48 62 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024D53515D80, 16 bytes long.
 Data: < bQSM           > 20 62 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024D53515F60, 16 bytes long.
 Data: <&#208;IQSM           > D0 49 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024D535149D0, 40 bytes long.
 Data: <`_QSM    HQSM   > 60 5F 51 53 4D 02 00 00 10 48 51 53 4D 02 00 00 
{254} normal block at 0x0000024D53515C40, 16 bytes long.
 Data: < bQSM           > 00 62 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024D53515650, 16 bytes long.
 Data: <&#216;aQSM           > D8 61 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000024D53510F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000024D53515D30, 16 bytes long.
 Data: <&#176;aQSM           > B0 61 51 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000024D535161B0, 992 bytes long.
 Data: <0]QSM   @ QSM   > 30 5D 51 53 4D 02 00 00 40 0F 51 53 4D 02 00 00 
{86} normal block at 0x0000024D535105E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000024D5350D3B0, 16 bytes long.
 Data: <0&#197;OSM           > 30 C5 4F 53 4D 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000024D534FC530, 40 bytes long.
 Data: <&#176;&#211;PSM   &#224; QSM   > B0 D3 50 53 4D 02 00 00 E0 05 51 53 4D 02 00 00 
{63} normal block at 0x0000024D5350D450, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024D5350DAE0, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024D5350D860, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024D5350D9F0, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024D5350DA90, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024D5350CF00, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024D5350D180, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024D5350D4A0, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024D5350D360, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000024D5350DDB0, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra