Task 38624227

Name MCL1_A20_A09_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND1937_1
Workunit 31567417
Created 22 Apr 2026, 16:44:35 UTC
Sent 22 Apr 2026, 16:44:38 UTC
Report deadline 27 Apr 2026, 16:44:38 UTC
Received 22 Apr 2026, 20:00:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520656
Run time 3 hours 14 min 18 sec
CPU time 3 hours 13 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,457.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.38 MB
Peak swap size 6.45 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:45:46 (1472): wrapper (7.9.26016): starting
12:45:46 (1472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
12:45:47 (1472): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:45:47 (1472): 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
16:00:08 (1472): C:/Windows/system32/cmd.exe exited; CPU time 11583.359375
16:00:08 (1472): 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: 156751027 bytes.
Dumping objects ->
{3835256} normal block at 0x0000020612D4CB60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000020612D4D3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000020612D4D5E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x00000206110F4EC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000206110F54E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x0000020612D9AAA0, 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) : {3835168} normal block at 0x00000206110EE2A0, 8 bytes long.
 Data: <  &#197;     > 00 00 C5 12 06 02 00 00 
{3833959} normal block at 0x00000206110EDDA0, 8 bytes long.
 Data: <&#224;&#217;      > E0 D9 0D 11 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000206110E1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000206110E23D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000206110F5CE0, 16 bytes long.
 Data: <Hm              > 48 6D 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000206110F6410, 16 bytes long.
 Data: < m              > 20 6D 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000206110EF730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000206110F6640, 16 bytes long.
 Data: <&#248;l              > F8 6C 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000206110F5E70, 16 bytes long.
 Data: <&#208;l              > D0 6C 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000206110F5C90, 16 bytes long.
 Data: <&#168;l              > A8 6C 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000206110F5B50, 16 bytes long.
 Data: < l              > 80 6C 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000206110F5550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000206110F6000, 16 bytes long.
 Data: <8&#245;              > 38 F5 0D 11 06 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000206110EFDF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000206110F5B00, 16 bytes long.
 Data: < &#245;              > 10 F5 0D 11 06 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000206110F5C40, 16 bytes long.
 Data: <&#232;&#244;              > E8 F4 0D 11 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000206110F5F60, 16 bytes long.
 Data: <&#192;&#244;              > C0 F4 0D 11 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000206110F6370, 16 bytes long.
 Data: < &#244;              > 98 F4 0D 11 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000206110F6050, 16 bytes long.
 Data: <p&#244;              > 70 F4 0D 11 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000206110F65F0, 16 bytes long.
 Data: <H&#244;              > 48 F4 0D 11 06 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000206110F03F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000206110F60A0, 16 bytes long.
 Data: < &#244;              > 20 F4 0D 11 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000206110DF420, 320 bytes long.
 Data: <&#160;`      &#240;       > A0 60 0F 11 06 02 00 00 F0 03 0F 11 06 02 00 00 
{275} normal block at 0x00000206110F5E20, 16 bytes long.
 Data: <`l              > 60 6C 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000206110F68C0, 16 bytes long.
 Data: <8l              > 38 6C 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000206110EF8B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000206110F6280, 16 bytes long.
 Data: < l              > 10 6C 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000206110F0390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000206110F5DD0, 16 bytes long.
 Data: <Xk              > 58 6B 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000206110F6690, 16 bytes long.
 Data: <0k              > 30 6B 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000206110F6460, 16 bytes long.
 Data: < k              > 08 6B 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000206110F5BF0, 16 bytes long.
 Data: <&#224;j              > E0 6A 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000206110F5AB0, 16 bytes long.
 Data: <&#184;j              > B8 6A 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000206110F60F0, 16 bytes long.
 Data: < j              > 90 6A 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000206110F6870, 16 bytes long.
 Data: <&#240;P              > F0 50 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000206110F50F0, 40 bytes long.
 Data: <ph      &#160;&#170;&#217;     > 70 68 0F 11 06 02 00 00 A0 AA D9 12 06 02 00 00 
{261} normal block at 0x00000206110F5D80, 16 bytes long.
 Data: <pj              > 70 6A 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000206110F5D30, 16 bytes long.
 Data: <Hj              > 48 6A 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000206110F0030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000206110F6550, 16 bytes long.
 Data: < j              > 20 6A 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000206110F6A20, 992 bytes long.
 Data: <Pe      0       > 50 65 0F 11 06 02 00 00 30 00 0F 11 06 02 00 00 
{93} normal block at 0x00000206110EFF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000206110ED620, 16 bytes long.
 Data: < P              > 10 50 0F 11 06 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000206110F5010, 40 bytes long.
 Data: < &#214;      p&#255;      > 20 D6 0E 11 06 02 00 00 70 FF 0E 11 06 02 00 00 
{70} normal block at 0x00000206110EE1B0, 16 bytes long.
 Data: < &#234;&#255;r&#247;           > 80 EA FF 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000206110EDD50, 16 bytes long.
 Data: <@&#233;&#255;r&#247;           > 40 E9 FF 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000206110EE070, 16 bytes long.
 Data: <&#248;W&#252;r&#247;           > F8 57 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000206110EE160, 16 bytes long.
 Data: <&#216;W&#252;r&#247;           > D8 57 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000206110EDF80, 16 bytes long.
 Data: <P &#252;r&#247;           > 50 04 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000206110EDE40, 16 bytes long.
 Data: <0 &#252;r&#247;           > 30 04 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000206110EDFD0, 16 bytes long.
 Data: <&#224; &#252;r&#247;           > E0 02 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000206110EDEE0, 16 bytes long.
 Data: <  &#252;r&#247;           > 10 04 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000206110EDB20, 16 bytes long.
 Data: <p &#252;r&#247;           > 70 04 FC 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000206110ED990, 16 bytes long.
 Data: < &#192;&#250;r&#247;           > 18 C0 FA 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra