Task 38627302

Name MCL1_RE_A25_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND3123_0
Workunit 31577302
Created 24 Apr 2026, 11:42:04 UTC
Sent 24 Apr 2026, 12:23:04 UTC
Report deadline 29 Apr 2026, 12:23:04 UTC
Received 25 Apr 2026, 11:56:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 3 hours 2 min 48 sec
CPU time 3 hours 2 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.17 MB
Peak swap size 12.55 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:52:49 (10256): wrapper (7.9.26016): starting
03:52:49 (10256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A19_0.pdb
QB_A25_A19_0.xml
QB_A25_A19.inpcrd
QB_A25_A19_input.yaml
QB_A25_A19.pdb
QB_A25_A19.prmtop
QB_A25_A19_sys.xml
run.bat
run.sh
03:52:50 (10256): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:52:50 (10256): 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
06:54:55 (10256): C:/Windows/system32/cmd.exe exited; CPU time 10968.734375
06:54:55 (10256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 149282875 bytes.
Dumping objects ->
{3835231} normal block at 0x0000023079CE5040, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000023079CE46A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000023079CE5120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000023077EB5D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000023077EB5C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000023079C88E90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000023079C9F530, 102 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) : {3835142} normal block at 0x0000023077EAE3B0, 8 bytes long.
 Data: <  &#232;w0   > 00 00 E8 77 30 02 00 00 
{3834540} normal block at 0x0000023079CA0190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000023077EAE450, 8 bytes long.
 Data: < &#215;&#233;w0   > 00 D7 E9 77 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023077EA18D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023077EA2F20, 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 0x0000023077EB6BE0, 16 bytes long.
 Data: <hw&#235;w0           > 68 77 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023077EB6C30, 16 bytes long.
 Data: <@w&#235;w0           > 40 77 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023077EB1AF0, 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 0x0000023077EB63C0, 16 bytes long.
 Data: < w&#235;w0           > 18 77 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023077EB6500, 16 bytes long.
 Data: <&#240;v&#235;w0           > F0 76 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023077EB6A50, 16 bytes long.
 Data: <&#200;v&#235;w0           > C8 76 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023077EB6F50, 16 bytes long.
 Data: <&#160;v&#235;w0           > A0 76 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023077EB5AC0, 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 0x0000023077EB6CD0, 16 bytes long.
 Data: <( &#235;w0           > 28 14 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023077EB2330, 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 0x0000023077EB6AF0, 16 bytes long.
 Data: <  &#235;w0           > 00 14 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023077EB6690, 16 bytes long.
 Data: <&#216; &#235;w0           > D8 13 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023077EB6960, 16 bytes long.
 Data: <&#176; &#235;w0           > B0 13 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023077EB6910, 16 bytes long.
 Data: <  &#235;w0           > 88 13 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023077EB6370, 16 bytes long.
 Data: <` &#235;w0           > 60 13 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023077EB6F00, 16 bytes long.
 Data: <8 &#235;w0           > 38 13 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023077EB18B0, 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 0x0000023077EB68C0, 16 bytes long.
 Data: <  &#235;w0           > 10 13 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023077EB1310, 320 bytes long.
 Data: <&#192;h&#235;w0   &#176; &#235;w0   > C0 68 EB 77 30 02 00 00 B0 18 EB 77 30 02 00 00 
{275} normal block at 0x0000023077EB6320, 16 bytes long.
 Data: < v&#235;w0           > 80 76 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023077EB6640, 16 bytes long.
 Data: <Xv&#235;w0           > 58 76 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023077EB1670, 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 0x0000023077EB6820, 16 bytes long.
 Data: <0v&#235;w0           > 30 76 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023077EB1DF0, 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 0x0000023077EB6EB0, 16 bytes long.
 Data: <xu&#235;w0           > 78 75 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023077EB6730, 16 bytes long.
 Data: <Pu&#235;w0           > 50 75 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023077EB6D20, 16 bytes long.
 Data: <(u&#235;w0           > 28 75 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023077EB6B40, 16 bytes long.
 Data: < u&#235;w0           > 00 75 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023077EB65F0, 16 bytes long.
 Data: <&#216;t&#235;w0           > D8 74 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023077EB6410, 16 bytes long.
 Data: <&#176;t&#235;w0           > B0 74 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023077EB7220, 16 bytes long.
 Data: < Y&#235;w0           > 00 59 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023077EB5900, 40 bytes long.
 Data: < r&#235;w0    &#142;&#200;y0   > 20 72 EB 77 30 02 00 00 90 8E C8 79 30 02 00 00 
{261} normal block at 0x0000023077EB7040, 16 bytes long.
 Data: < t&#235;w0           > 90 74 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023077EB7130, 16 bytes long.
 Data: <ht&#235;w0           > 68 74 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023077EB1C70, 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 0x0000023077EB6FF0, 16 bytes long.
 Data: <@t&#235;w0           > 40 74 EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023077EB7440, 992 bytes long.
 Data: <&#240;o&#235;w0   p &#235;w0   > F0 6F EB 77 30 02 00 00 70 1C EB 77 30 02 00 00 
{93} normal block at 0x0000023077EB1A30, 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 0x0000023077EAE0E0, 16 bytes long.
 Data: <PZ&#235;w0           > 50 5A EB 77 30 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023077EB5A50, 40 bytes long.
 Data: <&#224;&#224;&#234;w0   0 &#235;w0   > E0 E0 EA 77 30 02 00 00 30 1A EB 77 30 02 00 00 
{70} normal block at 0x0000023077EAE590, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023077EAE360, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023077EAEB80, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023077EADC80, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023077EAEB30, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023077EAEAE0, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023077EAEA90, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023077EAE2C0, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023077EAE270, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023077EAE040, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra