Task 38628696

Name MCL1_RE_A33_A38_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND6592_1
Workunit 31578149
Created 24 Apr 2026, 21:03:29 UTC
Sent 24 Apr 2026, 21:03:29 UTC
Report deadline 29 Apr 2026, 21:03:29 UTC
Received 26 Apr 2026, 0:09:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 2 hours 51 min 54 sec
CPU time 2 hours 45 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 527.68 MB
Peak swap size 9.60 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:20:18 (31828): wrapper (7.9.26016): starting
06:20:18 (31828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A38_0.pdb
QB_A33_A38_0.xml
QB_A33_A38.inpcrd
QB_A33_A38_input.yaml
QB_A33_A38.pdb
QB_A33_A38.prmtop
QB_A33_A38_sys.xml
run.bat
run.sh
06:20:19 (31828): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:20:19 (31828): 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 'D:\BOINC\slots\9\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 'D:\BOINC\slots\9\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
09:06:54 (31828): C:/Windows/system32/cmd.exe exited; CPU time 9953.328125
09:06:54 (31828): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 176275671 bytes.
Dumping objects ->
{3835582} normal block at 0x000001C2C6C45870, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x000001C2C8E10500, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x000001C2C8E10020, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x000001C2C8E10560, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x000001C2C8E108C0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x000001C2C6C45DB0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x000001C2C6CAA850, 140 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) : {3835493} normal block at 0x000001C2C6C3E810, 8 bytes long.
 Data: <   &#199;&#194;   > 00 00 13 C7 C2 01 00 00 
{3834771} normal block at 0x000001C2C6CAAED0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x000001C2C6C3E630, 8 bytes long.
 Data: <&#176; &#194;&#198;&#194;   > B0 E0 C2 C6 C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C2C6C31690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C2C6C32DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001C2C6C46920, 16 bytes long.
 Data: < v&#196;&#198;&#194;           > 18 76 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C2C6C464C0, 16 bytes long.
 Data: < u&#196;&#198;&#194;           > F0 75 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C2C6C40C90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001C2C6C468D0, 16 bytes long.
 Data: <&#200;u&#196;&#198;&#194;           > C8 75 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C2C6C46420, 16 bytes long.
 Data: < u&#196;&#198;&#194;           > A0 75 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C2C6C463D0, 16 bytes long.
 Data: <xu&#196;&#198;&#194;           > 78 75 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C2C6C46B00, 16 bytes long.
 Data: <Pu&#196;&#198;&#194;           > 50 75 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C2C6C45E20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001C2C6C46880, 16 bytes long.
 Data: <8 &#195;&#198;&#194;           > 38 1F C3 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C2C6C40A50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001C2C6C470A0, 16 bytes long.
 Data: <  &#195;&#198;&#194;           > 10 1F C3 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C2C6C46A10, 16 bytes long.
 Data: <  &#195;&#198;&#194;           > E8 1E C3 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C2C6C47050, 16 bytes long.
 Data: <&#192; &#195;&#198;&#194;           > C0 1E C3 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C2C6C466F0, 16 bytes long.
 Data: <  &#195;&#198;&#194;           > 98 1E C3 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C2C6C46F60, 16 bytes long.
 Data: <p &#195;&#198;&#194;           > 70 1E C3 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C2C6C46600, 16 bytes long.
 Data: <H &#195;&#198;&#194;           > 48 1E C3 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C2C6C405D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001C2C6C47140, 16 bytes long.
 Data: <  &#195;&#198;&#194;           > 20 1E C3 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C2C6C31E20, 320 bytes long.
 Data: <@q&#196;&#198;&#194;   &#208; &#196;&#198;&#194;   > 40 71 C4 C6 C2 01 00 00 D0 05 C4 C6 C2 01 00 00 
{280} normal block at 0x000001C2C6C46C90, 16 bytes long.
 Data: <0u&#196;&#198;&#194;           > 30 75 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C2C6C469C0, 16 bytes long.
 Data: < u&#196;&#198;&#194;           > 08 75 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C2C6C401B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001C2C6C46330, 16 bytes long.
 Data: < t&#196;&#198;&#194;           > E0 74 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C2C6C400F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001C2C6C47280, 16 bytes long.
 Data: <(t&#196;&#198;&#194;           > 28 74 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C2C6C46E20, 16 bytes long.
 Data: < t&#196;&#198;&#194;           > 00 74 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C2C6C46DD0, 16 bytes long.
 Data: <&#216;s&#196;&#198;&#194;           > D8 73 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C2C6C46AB0, 16 bytes long.
 Data: <&#176;s&#196;&#198;&#194;           > B0 73 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C2C6C46D80, 16 bytes long.
 Data: < s&#196;&#198;&#194;           > 88 73 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C2C6C46470, 16 bytes long.
 Data: <`s&#196;&#198;&#194;           > 60 73 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C2C6C46650, 16 bytes long.
 Data: <0Z&#196;&#198;&#194;           > 30 5A C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C2C6C45A30, 40 bytes long.
 Data: <Pf&#196;&#198;&#194;   &#176;]&#196;&#198;&#194;   > 50 66 C4 C6 C2 01 00 00 B0 5D C4 C6 C2 01 00 00 
{266} normal block at 0x000001C2C6C46BF0, 16 bytes long.
 Data: <@s&#196;&#198;&#194;           > 40 73 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C2C6C46F10, 16 bytes long.
 Data: < s&#196;&#198;&#194;           > 18 73 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C2C6C40990, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001C2C6C466A0, 16 bytes long.
 Data: < r&#196;&#198;&#194;           > F0 72 C4 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C2C6C472F0, 992 bytes long.
 Data: < f&#196;&#198;&#194;    	&#196;&#198;&#194;   > A0 66 C4 C6 C2 01 00 00 90 09 C4 C6 C2 01 00 00 
{98} normal block at 0x000001C2C6C40510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001C2C6C3E400, 16 bytes long.
 Data: < &#220;&#194;&#198;&#194;           > 10 DC C2 C6 C2 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001C2C6C2DC10, 40 bytes long.
 Data: <  &#195;&#198;&#194;     &#196;&#198;&#194;   > 00 E4 C3 C6 C2 01 00 00 10 05 C4 C6 C2 01 00 00 
{73} normal block at 0x000001C2C6C3DC30, 16 bytes long.
 Data: <   &#198;            > 80 EA 1B C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C2C6C3E7C0, 16 bytes long.
 Data: <@  &#198;            > 40 E9 1B C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C2C6C3DF00, 16 bytes long.
 Data: < W &#198;            > F8 57 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C2C6C3DE10, 16 bytes long.
 Data: <&#216;W &#198;            > D8 57 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C2C6C3DDC0, 16 bytes long.
 Data: <P  &#198;            > 50 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C2C6C3DEB0, 16 bytes long.
 Data: <0  &#198;            > 30 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C2C6C3E270, 16 bytes long.
 Data: <   &#198;            > E0 02 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C2C6C3DE60, 16 bytes long.
 Data: <   &#198;            > 10 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C2C6C3E590, 16 bytes long.
 Data: <p  &#198;            > 70 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C2C6C3DC80, 16 bytes long.
 Data: < &#192; &#198;            > 18 C0 16 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra