Task 38598570

Name MCL1_A24_A29_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6355_2
Workunit 31553700
Created 8 Apr 2026, 10:24:27 UTC
Sent 8 Apr 2026, 10:24:52 UTC
Report deadline 13 Apr 2026, 10:24:52 UTC
Received 8 Apr 2026, 18:42:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647827
Run time 2 hours 12 min
CPU time 2 hours 3 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 32,266.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 524.18 MB
Peak swap size 9.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:30:30 (32128): wrapper (7.9.26016): starting
10:30:30 (32128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
10:30:31 (32128): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:30:31 (32128): 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\24\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\24\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:41:43 (32128): C:/Windows/system32/cmd.exe exited; CPU time 7399.500000
12:41:43 (32128): 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: 185627733 bytes.
Dumping objects ->
{3835569} normal block at 0x000002E9E726BCC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000002E9E54A5A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000002E9E54A5A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835536} normal block at 0x000002E9E54A5780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000002E9E54A5860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835494} normal block at 0x000002E9E72547B0, 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) : {3835481} normal block at 0x000002E9E549E270, 8 bytes long.
 Data: <  E&#229;&#233;   > 00 00 45 E5 E9 02 00 00 
{3833949} normal block at 0x000002E9E549DF00, 8 bytes long.
 Data: <&#208;&#214;H&#229;&#233;   > D0 D6 48 E5 E9 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002E9E5491940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E9E548F860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002E9E54A6570, 16 bytes long.
 Data: <(qJ&#229;&#233;           > 28 71 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E9E54A63E0, 16 bytes long.
 Data: < qJ&#229;&#233;           > 00 71 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E9E54A1DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002E9E54A6700, 16 bytes long.
 Data: <&#216;pJ&#229;&#233;           > D8 70 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E9E54A5F30, 16 bytes long.
 Data: <&#176;pJ&#229;&#233;           > B0 70 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E9E54A6840, 16 bytes long.
 Data: < pJ&#229;&#233;           > 88 70 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E9E54A6AC0, 16 bytes long.
 Data: <`pJ&#229;&#233;           > 60 70 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E9E54A58D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002E9E54A6250, 16 bytes long.
 Data: <  I&#229;&#233;           > 18 01 49 E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E9E54A1F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002E9E54A60C0, 16 bytes long.
 Data: <&#240; I&#229;&#233;           > F0 00 49 E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E9E54A6340, 16 bytes long.
 Data: <&#200; I&#229;&#233;           > C8 00 49 E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E9E54A5E90, 16 bytes long.
 Data: <&#160; I&#229;&#233;           > A0 00 49 E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E9E54A6A20, 16 bytes long.
 Data: <x I&#229;&#233;           > 78 00 49 E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E9E54A5E40, 16 bytes long.
 Data: <P I&#229;&#233;           > 50 00 49 E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E9E54A6520, 16 bytes long.
 Data: <( I&#229;&#233;           > 28 00 49 E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E9E54A1290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002E9E54A6200, 16 bytes long.
 Data: <  I&#229;&#233;           > 00 00 49 E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E9E5490000, 320 bytes long.
 Data: < bJ&#229;&#233;     J&#229;&#233;   > 00 62 4A E5 E9 02 00 00 90 12 4A E5 E9 02 00 00 
{270} normal block at 0x000002E9E54A6610, 16 bytes long.
 Data: <@pJ&#229;&#233;           > 40 70 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E9E54A6430, 16 bytes long.
 Data: < pJ&#229;&#233;           > 18 70 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E9E54A15F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002E9E54A62A0, 16 bytes long.
 Data: <&#240;oJ&#229;&#233;           > F0 6F 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E9E54A1EF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002E9E54A6B60, 16 bytes long.
 Data: <8oJ&#229;&#233;           > 38 6F 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E9E54A6070, 16 bytes long.
 Data: < oJ&#229;&#233;           > 10 6F 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002E9E54A66B0, 16 bytes long.
 Data: <&#232;nJ&#229;&#233;           > E8 6E 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E9E54A6020, 16 bytes long.
 Data: <&#192;nJ&#229;&#233;           > C0 6E 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E9E54A6C00, 16 bytes long.
 Data: < nJ&#229;&#233;           > 98 6E 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E9E54A6CF0, 16 bytes long.
 Data: <pnJ&#229;&#233;           > 70 6E 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E9E54A62F0, 16 bytes long.
 Data: <0]J&#229;&#233;           > 30 5D 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002E9E54A5D30, 40 bytes long.
 Data: <&#240;bJ&#229;&#233;   &#176;G%&#231;&#233;   > F0 62 4A E5 E9 02 00 00 B0 47 25 E7 E9 02 00 00 
{256} normal block at 0x000002E9E54A65C0, 16 bytes long.
 Data: <PnJ&#229;&#233;           > 50 6E 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002E9E54A61B0, 16 bytes long.
 Data: <(nJ&#229;&#233;           > 28 6E 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002E9E54A1CB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002E9E54A5FD0, 16 bytes long.
 Data: < nJ&#229;&#233;           > 00 6E 4A E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002E9E54A6E00, 992 bytes long.
 Data: <&#208;_J&#229;&#233;   &#176; J&#229;&#233;   > D0 5F 4A E5 E9 02 00 00 B0 1C 4A E5 E9 02 00 00 
{88} normal block at 0x000002E9E54A1D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002E9E549DE10, 16 bytes long.
 Data: <0&#210;H&#229;&#233;           > 30 D2 48 E5 E9 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002E9E548D230, 40 bytes long.
 Data: < &#222;I&#229;&#233;   p J&#229;&#233;   > 10 DE 49 E5 E9 02 00 00 70 1D 4A E5 E9 02 00 00 
{65} normal block at 0x000002E9E549DEB0, 16 bytes long.
 Data: < &#234;&#133;&#140;&#247;           > 80 EA 85 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E9E549DC80, 16 bytes long.
 Data: <@&#233;&#133;&#140;&#247;           > 40 E9 85 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E9E549DDC0, 16 bytes long.
 Data: <&#248;W&#130;&#140;&#247;           > F8 57 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E9E549E680, 16 bytes long.
 Data: <&#216;W&#130;&#140;&#247;           > D8 57 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E9E549E7C0, 16 bytes long.
 Data: <P &#130;&#140;&#247;           > 50 04 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E9E549E540, 16 bytes long.
 Data: <0 &#130;&#140;&#247;           > 30 04 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002E9E549E770, 16 bytes long.
 Data: <&#224; &#130;&#140;&#247;           > E0 02 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002E9E549E310, 16 bytes long.
 Data: <  &#130;&#140;&#247;           > 10 04 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002E9E549DE60, 16 bytes long.
 Data: <p &#130;&#140;&#247;           > 70 04 82 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002E9E549DCD0, 16 bytes long.
 Data: < &#192; &#140;&#247;           > 18 C0 80 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra