Task 38611020

Name MCL1_A24_A29_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND3962_0
Workunit 31563817
Created 15 Apr 2026, 15:11:49 UTC
Sent 15 Apr 2026, 15:11:55 UTC
Report deadline 20 Apr 2026, 15:11:55 UTC
Received 16 Apr 2026, 16:04:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649917
Run time 2 hours 2 min 5 sec
CPU time 2 hours 2 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,484.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 520.47 MB
Peak swap size 9.65 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:04:08 (19964): wrapper (7.9.26016): starting
16:04:08 (19964): 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
16:04:09 (19964): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:04:09 (19964): 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\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:\ProgramData\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
18:03:26 (19964): C:/Windows/system32/cmd.exe exited; CPU time 7325.421875
18:03:26 (19964): 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: 121045493 bytes.
Dumping objects ->
{3835526} normal block at 0x000002DAE045C740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x000002DAE045CA50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x000002DAE045CF90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x000002DAE045CC10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000002DADE7303B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x000002DAE04A4E80, 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) : {3835438} normal block at 0x000002DADE72D100, 8 bytes long.
 Data: <  n&#222;&#218;   > 00 00 6E DE DA 02 00 00 
{3833963} normal block at 0x000002DADE72D0B0, 8 bytes long.
 Data: <&#224;0P&#224;&#218;   > E0 30 50 E0 DA 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002DADE720B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002DADE7224F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002DADE7358C0, 16 bytes long.
 Data: <Xfs&#222;&#218;           > 58 66 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002DADE735870, 16 bytes long.
 Data: <0fs&#222;&#218;           > 30 66 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DADE731800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002DADE735F50, 16 bytes long.
 Data: < fs&#222;&#218;           > 08 66 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DADE7361D0, 16 bytes long.
 Data: <&#224;es&#222;&#218;           > E0 65 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DADE735A50, 16 bytes long.
 Data: <&#184;es&#222;&#218;           > B8 65 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DADE7355A0, 16 bytes long.
 Data: < es&#222;&#218;           > 90 65 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DADE7306C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002DADE735960, 16 bytes long.
 Data: <&#200;&#180;q&#222;&#218;           > C8 B4 71 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DADE731320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002DADE735FF0, 16 bytes long.
 Data: <&#160;&#180;q&#222;&#218;           > A0 B4 71 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DADE735F00, 16 bytes long.
 Data: <x&#180;q&#222;&#218;           > 78 B4 71 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DADE735C80, 16 bytes long.
 Data: <P&#180;q&#222;&#218;           > 50 B4 71 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DADE735820, 16 bytes long.
 Data: <(&#180;q&#222;&#218;           > 28 B4 71 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DADE735640, 16 bytes long.
 Data: < &#180;q&#222;&#218;           > 00 B4 71 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DADE735E10, 16 bytes long.
 Data: <&#216;&#179;q&#222;&#218;           > D8 B3 71 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DADE7318C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002DADE735550, 16 bytes long.
 Data: <&#176;&#179;q&#222;&#218;           > B0 B3 71 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DADE71B3B0, 320 bytes long.
 Data: <PUs&#222;&#218;   &#192; s&#222;&#218;   > 50 55 73 DE DA 02 00 00 C0 18 73 DE DA 02 00 00 
{277} normal block at 0x000002DADE735690, 16 bytes long.
 Data: <pes&#222;&#218;           > 70 65 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DADE735DC0, 16 bytes long.
 Data: <Hes&#222;&#218;           > 48 65 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DADE7311A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002DADE735EB0, 16 bytes long.
 Data: < es&#222;&#218;           > 20 65 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DADE730A80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002DADE7362C0, 16 bytes long.
 Data: <hds&#222;&#218;           > 68 64 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DADE735D70, 16 bytes long.
 Data: <@ds&#222;&#218;           > 40 64 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DADE735C30, 16 bytes long.
 Data: < ds&#222;&#218;           > 18 64 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DADE735E60, 16 bytes long.
 Data: <&#240;cs&#222;&#218;           > F0 63 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DADE7356E0, 16 bytes long.
 Data: <&#200;cs&#222;&#218;           > C8 63 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DADE735B90, 16 bytes long.
 Data: <&#160;cs&#222;&#218;           > A0 63 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DADE736270, 16 bytes long.
 Data: <&#208; s&#222;&#218;           > D0 02 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DADE7302D0, 40 bytes long.
 Data: <pbs&#222;&#218;    NJ&#224;&#218;   > 70 62 73 DE DA 02 00 00 80 4E 4A E0 DA 02 00 00 
{263} normal block at 0x000002DADE7355F0, 16 bytes long.
 Data: < cs&#222;&#218;           > 80 63 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DADE735780, 16 bytes long.
 Data: <Xcs&#222;&#218;           > 58 63 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DADE730A20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002DADE735A00, 16 bytes long.
 Data: <0cs&#222;&#218;           > 30 63 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DADE736330, 992 bytes long.
 Data: < Zs&#222;&#218;     s&#222;&#218;   > 00 5A 73 DE DA 02 00 00 20 0A 73 DE DA 02 00 00 
{95} normal block at 0x000002DADE731200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002DADE72DE70, 16 bytes long.
 Data: <p s&#222;&#218;           > 70 05 73 DE DA 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002DADE730570, 40 bytes long.
 Data: <p&#222;r&#222;&#218;     s&#222;&#218;   > 70 DE 72 DE DA 02 00 00 00 12 73 DE DA 02 00 00 
{72} normal block at 0x000002DADE72D1A0, 16 bytes long.
 Data: < &#234;>&#231;&#247;           > 80 EA 3E E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002DADE72DA10, 16 bytes long.
 Data: <@&#233;>&#231;&#247;           > 40 E9 3E E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002DADE72DB50, 16 bytes long.
 Data: <&#248;W;&#231;&#247;           > F8 57 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DADE72DBF0, 16 bytes long.
 Data: <&#216;W;&#231;&#247;           > D8 57 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DADE72D830, 16 bytes long.
 Data: <P ;&#231;&#247;           > 50 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DADE72CF70, 16 bytes long.
 Data: <0 ;&#231;&#247;           > 30 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DADE72D7E0, 16 bytes long.
 Data: <&#224; ;&#231;&#247;           > E0 02 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DADE72D600, 16 bytes long.
 Data: <  ;&#231;&#247;           > 10 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DADE72D060, 16 bytes long.
 Data: <p ;&#231;&#247;           > 70 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DADE72D790, 16 bytes long.
 Data: < &#192;9&#231;&#247;           > 18 C0 39 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra