Task 38622683

Name MCL1_A27_A40_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND6566_0
Workunit 31573401
Created 20 Apr 2026, 21:29:16 UTC
Sent 20 Apr 2026, 21:29:19 UTC
Report deadline 25 Apr 2026, 21:29:19 UTC
Received 21 Apr 2026, 2:08:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 1 hours 59 min 58 sec
CPU time 1 hours 58 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.08 MB
Peak swap size 6.56 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:08:18 (32564): wrapper (7.9.26016): starting
17:08:18 (32564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
17:08:19 (32564): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:08:19 (32564): 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
19:07:34 (32564): C:/Windows/system32/cmd.exe exited; CPU time 7130.921875
19:07:34 (32564): 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: 187461137 bytes.
Dumping objects ->
{3835628} normal block at 0x0000019A12E4DAD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x0000019A12D76DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000019A12D773E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x0000019A12D77370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x0000019A12D77300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x0000019A1492B3D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000019A14940D30, 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) : {3835539} normal block at 0x0000019A12D6F880, 8 bytes long.
 Data: <  l &#154;   > 00 00 6C 14 9A 01 00 00 
{3834728} normal block at 0x0000019A14941360, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000019A12D6EE80, 8 bytes long.
 Data: <&#176;g&#155; &#154;   > B0 67 9B 14 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000019A12D61BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000019A12D629C0, 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 0x0000019A12D77C90, 16 bytes long.
 Data: <H &#215; &#154;           > 48 88 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019A12D78280, 16 bytes long.
 Data: <  &#215; &#154;           > 20 88 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019A12D71D90, 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 0x0000019A12D781E0, 16 bytes long.
 Data: <&#248;&#135;&#215; &#154;           > F8 87 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019A12D78050, 16 bytes long.
 Data: <&#208;&#135;&#215; &#154;           > D0 87 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019A12D77650, 16 bytes long.
 Data: <&#168;&#135;&#215; &#154;           > A8 87 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019A12D78000, 16 bytes long.
 Data: < &#135;&#215; &#154;           > 80 87 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019A12D77450, 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 0x0000019A12D778D0, 16 bytes long.
 Data: <&#184;&#251;&#213; &#154;           > B8 FB D5 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019A12D71A30, 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 0x0000019A12D78320, 16 bytes long.
 Data: < &#251;&#213; &#154;           > 90 FB D5 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019A12D77FB0, 16 bytes long.
 Data: <h&#251;&#213; &#154;           > 68 FB D5 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019A12D77F60, 16 bytes long.
 Data: <@&#251;&#213; &#154;           > 40 FB D5 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019A12D77B50, 16 bytes long.
 Data: < &#251;&#213; &#154;           > 18 FB D5 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019A12D77B00, 16 bytes long.
 Data: <&#240;&#250;&#213; &#154;           > F0 FA D5 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019A12D777E0, 16 bytes long.
 Data: <&#200;&#250;&#213; &#154;           > C8 FA D5 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019A12D714F0, 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 0x0000019A12D783C0, 16 bytes long.
 Data: <&#160;&#250;&#213; &#154;           > A0 FA D5 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019A12D5FAA0, 320 bytes long.
 Data: <&#192;&#131;&#215; &#154;   &#240; &#215; &#154;   > C0 83 D7 12 9A 01 00 00 F0 14 D7 12 9A 01 00 00 
{279} normal block at 0x0000019A12D78460, 16 bytes long.
 Data: <`&#135;&#215; &#154;           > 60 87 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019A12D77EC0, 16 bytes long.
 Data: <8&#135;&#215; &#154;           > 38 87 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019A12D71490, 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 0x0000019A12D77880, 16 bytes long.
 Data: < &#135;&#215; &#154;           > 10 87 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019A12D717F0, 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 0x0000019A12D77AB0, 16 bytes long.
 Data: <X&#134;&#215; &#154;           > 58 86 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019A12D77CE0, 16 bytes long.
 Data: <0&#134;&#215; &#154;           > 30 86 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019A12D77F10, 16 bytes long.
 Data: < &#134;&#215; &#154;           > 08 86 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019A12D77A10, 16 bytes long.
 Data: <&#224;&#133;&#215; &#154;           > E0 85 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019A12D77D30, 16 bytes long.
 Data: <&#184;&#133;&#215; &#154;           > B8 85 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019A12D77740, 16 bytes long.
 Data: < &#133;&#215; &#154;           > 90 85 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019A12D78230, 16 bytes long.
 Data: <&#208;p&#215; &#154;           > D0 70 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019A12D770D0, 40 bytes long.
 Data: <0&#130;&#215; &#154;   &#208;&#179;&#146; &#154;   > 30 82 D7 12 9A 01 00 00 D0 B3 92 14 9A 01 00 00 
{265} normal block at 0x0000019A12D780F0, 16 bytes long.
 Data: <p&#133;&#215; &#154;           > 70 85 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019A12D782D0, 16 bytes long.
 Data: <H&#133;&#215; &#154;           > 48 85 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019A12D70F50, 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 0x0000019A12D77970, 16 bytes long.
 Data: < &#133;&#215; &#154;           > 20 85 D7 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019A12D78520, 992 bytes long.
 Data: <py&#215; &#154;   P &#215; &#154;   > 70 79 D7 12 9A 01 00 00 50 0F D7 12 9A 01 00 00 
{97} normal block at 0x0000019A12D713D0, 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 0x0000019A12D6F010, 16 bytes long.
 Data: <&#176;&#219;&#213; &#154;           > B0 DB D5 12 9A 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000019A12D5DBB0, 40 bytes long.
 Data: < &#240;&#214; &#154;   &#208; &#215; &#154;   > 10 F0 D6 12 9A 01 00 00 D0 13 D7 12 9A 01 00 00 
{74} normal block at 0x0000019A12D6ECA0, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019A12D6EFC0, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019A12D6FB50, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019A12D6EC00, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019A12D6F4C0, 16 bytes long.
 Data: <P  w&#246;           > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019A12D6EDE0, 16 bytes long.
 Data: <0  w&#246;           > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019A12D6F470, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019A12D6F060, 16 bytes long.
 Data: <   w&#246;           > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019A12D6F970, 16 bytes long.
 Data: <p  w&#246;           > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019A12D6F560, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra