Task 38608974

Name p38_A27_A26_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND1796_1
Workunit 31562129
Created 14 Apr 2026, 19:58:34 UTC
Sent 14 Apr 2026, 19:58:43 UTC
Report deadline 19 Apr 2026, 19:58:43 UTC
Received 15 Apr 2026, 18:37:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 4 hours 17 min 30 sec
CPU time 4 hours 17 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.55 MB
Peak swap size 9.95 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:23:29 (6384): wrapper (7.9.26016): starting
16:23:29 (6384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
16:23:30 (6384): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:23:30 (6384): 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
20:36:44 (6384): C:/Windows/system32/cmd.exe exited; CPU time 15450.265625
20:36:44 (6384): 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: 230722067 bytes.
Dumping objects ->
{3835531} normal block at 0x0000018251CF8850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000018251CF8620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x0000018251CF7BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x0000018251CF8230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001824FFC4930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x0000018251D07240, 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) : {3835443} normal block at 0x000001824FFBCF50, 8 bytes long.
 Data: <  &#247;O&#130;   > 00 00 F7 4F 82 01 00 00 
{3833967} normal block at 0x000001824FFBD450, 8 bytes long.
 Data: < &#216;&#250;O&#130;   > 00 D8 FA 4F 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001824FFB18D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001824FFB2BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001824FFC5CE0, 16 bytes long.
 Data: <hf&#252;O&#130;           > 68 66 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001824FFC54C0, 16 bytes long.
 Data: <@f&#252;O&#130;           > 40 66 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001824FFC0E50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001824FFC6280, 16 bytes long.
 Data: < f&#252;O&#130;           > 18 66 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001824FFC5C90, 16 bytes long.
 Data: <&#240;e&#252;O&#130;           > F0 65 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001824FFC5650, 16 bytes long.
 Data: <&#200;e&#252;O&#130;           > C8 65 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001824FFC6190, 16 bytes long.
 Data: <&#160;e&#252;O&#130;           > A0 65 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001824FFC4CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001824FFC5C40, 16 bytes long.
 Data: <X &#251;O&#130;           > 58 0C FB 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001824FFC0B50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001824FFC5BF0, 16 bytes long.
 Data: <0 &#251;O&#130;           > 30 0C FB 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001824FFC5A10, 16 bytes long.
 Data: <  &#251;O&#130;           > 08 0C FB 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001824FFC59C0, 16 bytes long.
 Data: <&#224; &#251;O&#130;           > E0 0B FB 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001824FFC5970, 16 bytes long.
 Data: <&#184; &#251;O&#130;           > B8 0B FB 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001824FFC60A0, 16 bytes long.
 Data: <  &#251;O&#130;           > 90 0B FB 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001824FFC56F0, 16 bytes long.
 Data: <h &#251;O&#130;           > 68 0B FB 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001824FFC0CD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001824FFC5920, 16 bytes long.
 Data: <@ &#251;O&#130;           > 40 0B FB 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001824FFB0B40, 320 bytes long.
 Data: < Y&#252;O&#130;   &#208; &#252;O&#130;   > 20 59 FC 4F 82 01 00 00 D0 0C FC 4F 82 01 00 00 
{279} normal block at 0x000001824FFC5D80, 16 bytes long.
 Data: < e&#252;O&#130;           > 80 65 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001824FFC5BA0, 16 bytes long.
 Data: <Xe&#252;O&#130;           > 58 65 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001824FFC0AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001824FFC5380, 16 bytes long.
 Data: <0e&#252;O&#130;           > 30 65 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001824FFC0A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001824FFC5FB0, 16 bytes long.
 Data: <xd&#252;O&#130;           > 78 64 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001824FFC58D0, 16 bytes long.
 Data: <Pd&#252;O&#130;           > 50 64 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001824FFC6140, 16 bytes long.
 Data: <(d&#252;O&#130;           > 28 64 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001824FFC5B50, 16 bytes long.
 Data: < d&#252;O&#130;           > 00 64 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001824FFC5A60, 16 bytes long.
 Data: <&#216;c&#252;O&#130;           > D8 63 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001824FFC5D30, 16 bytes long.
 Data: <&#176;c&#252;O&#130;           > B0 63 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001824FFC5880, 16 bytes long.
 Data: <&#224;G&#252;O&#130;           > E0 47 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001824FFC47E0, 40 bytes long.
 Data: < X&#252;O&#130;   @r&#208;Q&#130;   > 80 58 FC 4F 82 01 00 00 40 72 D0 51 82 01 00 00 
{265} normal block at 0x000001824FFC5AB0, 16 bytes long.
 Data: < c&#252;O&#130;           > 90 63 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001824FFC5830, 16 bytes long.
 Data: <hc&#252;O&#130;           > 68 63 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001824FFC0DF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001824FFC6230, 16 bytes long.
 Data: <@c&#252;O&#130;           > 40 63 FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001824FFC6340, 992 bytes long.
 Data: <0b&#252;O&#130;   &#240; &#252;O&#130;   > 30 62 FC 4F 82 01 00 00 F0 0D FC 4F 82 01 00 00 
{97} normal block at 0x000001824FFC14B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001824FFBD9F0, 16 bytes long.
 Data: <&#208;K&#252;O&#130;           > D0 4B FC 4F 82 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001824FFC4BD0, 40 bytes long.
 Data: <&#240;&#217;&#251;O&#130;   &#176; &#252;O&#130;   > F0 D9 FB 4F 82 01 00 00 B0 14 FC 4F 82 01 00 00 
{74} normal block at 0x000001824FFBCEB0, 16 bytes long.
 Data: < &#234;`C&#247;           > 80 EA 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001824FFBD9A0, 16 bytes long.
 Data: <@&#233;`C&#247;           > 40 E9 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001824FFBDC70, 16 bytes long.
 Data: <&#248;W]C&#247;           > F8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001824FFBD540, 16 bytes long.
 Data: <&#216;W]C&#247;           > D8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001824FFBDA40, 16 bytes long.
 Data: <P ]C&#247;           > 50 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001824FFBCE10, 16 bytes long.
 Data: <0 ]C&#247;           > 30 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001824FFBD770, 16 bytes long.
 Data: <&#224; ]C&#247;           > E0 02 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001824FFBD8B0, 16 bytes long.
 Data: <  ]C&#247;           > 10 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001824FFBDD60, 16 bytes long.
 Data: <p ]C&#247;           > 70 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001824FFBD810, 16 bytes long.
 Data: < &#192;[C&#247;           > 18 C0 5B 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra