Task 38621708

Name MCL1_A26_A08_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND5477_0
Workunit 31572570
Created 20 Apr 2026, 10:58:23 UTC
Sent 20 Apr 2026, 10:58:36 UTC
Report deadline 25 Apr 2026, 10:58:36 UTC
Received 21 Apr 2026, 8:15:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630161
Run time 2 hours 9 min 49 sec
CPU time 2 hours 9 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,755.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.17 MB
Peak swap size 9.63 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:07:47 (19564): wrapper (7.9.26016): starting
02:07:47 (19564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
02:07:48 (19564): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:07:48 (19564): 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 'D:\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 'D:\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
04:15:37 (19564): C:/Windows/system32/cmd.exe exited; CPU time 7789.531250
04:15:37 (19564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 101633724 bytes.
Dumping objects ->
{3835203} normal block at 0x0000014AEF9B7ED0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835192} normal block at 0x0000014AF2607480, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835181} normal block at 0x0000014AF2606E20, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835170} normal block at 0x0000014AF2607300, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835159} normal block at 0x0000014AF2606DC0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835128} normal block at 0x0000014AEF9B7760, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835117} normal block at 0x0000014AF25CDC50, 85 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) : {3835114} normal block at 0x0000014AEF9950F0, 8 bytes long.
 Data: <  &#228;&#239;J   > 00 00 E4 EF 4A 01 00 00 
{3834520} normal block at 0x0000014AF25CD430, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000014AEF9948D0, 8 bytes long.
 Data: <`&#227;&#166;&#239;J   > 60 E3 A6 EF 4A 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000014AEF992E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014AEF97A160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000014AEF994D30, 16 bytes long.
 Data: < A &#239;J           > 98 41 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014AEF994C40, 16 bytes long.
 Data: <pA &#239;J           > 70 41 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014AEF98F7D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000014AEF995230, 16 bytes long.
 Data: <HA &#239;J           > 48 41 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014AEF994B00, 16 bytes long.
 Data: < A &#239;J           > 20 41 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014AEF989890, 16 bytes long.
 Data: <&#248;@ &#239;J           > F8 40 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014AEF9891B0, 16 bytes long.
 Data: <&#208;@ &#239;J           > D0 40 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014AEF98DD00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000014AEF988BC0, 16 bytes long.
 Data: <&#248;&#160;&#151;&#239;J           > F8 A0 97 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014AEF98FB30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000014AEF988E40, 16 bytes long.
 Data: <&#208;&#160;&#151;&#239;J           > D0 A0 97 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014AEF988D50, 16 bytes long.
 Data: <&#168;&#160;&#151;&#239;J           > A8 A0 97 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014AEF9890C0, 16 bytes long.
 Data: < &#160;&#151;&#239;J           > 80 A0 97 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014AEF992CB0, 16 bytes long.
 Data: <X&#160;&#151;&#239;J           > 58 A0 97 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014AEF992B20, 16 bytes long.
 Data: <0&#160;&#151;&#239;J           > 30 A0 97 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014AEF992940, 16 bytes long.
 Data: < &#160;&#151;&#239;J           > 08 A0 97 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014AEF98F050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000014AEF992850, 16 bytes long.
 Data: <&#224;&#159;&#151;&#239;J           > E0 9F 97 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014AEF979FE0, 320 bytes long.
 Data: <P( &#239;J   P&#240; &#239;J   > 50 28 99 EF 4A 01 00 00 50 F0 98 EF 4A 01 00 00 
{269} normal block at 0x0000014AEF9928A0, 16 bytes long.
 Data: <&#176;@ &#239;J           > B0 40 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014AEF992760, 16 bytes long.
 Data: < @ &#239;J           > 88 40 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014AEF98F290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000014AEF992C10, 16 bytes long.
 Data: <`@ &#239;J           > 60 40 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014AEF98F170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000014AEF992710, 16 bytes long.
 Data: <&#168;? &#239;J           > A8 3F 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014AEF9926C0, 16 bytes long.
 Data: < ? &#239;J           > 80 3F 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014AEF992A30, 16 bytes long.
 Data: <X? &#239;J           > 58 3F 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014AEF992670, 16 bytes long.
 Data: <0? &#239;J           > 30 3F 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014AEF988B70, 16 bytes long.
 Data: < ? &#239;J           > 08 3F 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014AEF988B20, 16 bytes long.
 Data: <&#224;> &#239;J           > E0 3E 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014AEF989750, 16 bytes long.
 Data: < &#220; &#239;J           > 90 DC 98 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014AEF98DC90, 40 bytes long.
 Data: <P&#151; &#239;J   `w&#155;&#239;J   > 50 97 98 EF 4A 01 00 00 60 77 9B EF 4A 01 00 00 
{255} normal block at 0x0000014AEF989700, 16 bytes long.
 Data: <&#192;> &#239;J           > C0 3E 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000014AEF9896B0, 16 bytes long.
 Data: < > &#239;J           > 98 3E 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000014AEF98EC90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000014AEF989070, 16 bytes long.
 Data: <p> &#239;J           > 70 3E 99 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000014AEF993E70, 992 bytes long.
 Data: <p  &#239;J    &#236; &#239;J   > 70 90 98 EF 4A 01 00 00 90 EC 98 EF 4A 01 00 00 
{87} normal block at 0x0000014AEF98F110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000014AEF989020, 16 bytes long.
 Data: < &#224; &#239;J           > 80 E0 98 EF 4A 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000014AEF98E080, 40 bytes long.
 Data: <   &#239;J    &#241; &#239;J   > 20 90 98 EF 4A 01 00 00 10 F1 98 EF 4A 01 00 00 
{64} normal block at 0x0000014AEF988AD0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 08 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014AEF988CB0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 08 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014AEF988F80, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014AEF988F30, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014AEF989160, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014AEF988E90, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000014AEF9894D0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000014AEF989610, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000014AEF9889E0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000014AEF989840, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 03 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra