Task 38611494

Name MCL1_A26_A08_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND7687_2
Workunit 31557609
Created 15 Apr 2026, 20:07:21 UTC
Sent 15 Apr 2026, 20:07:39 UTC
Report deadline 20 Apr 2026, 20:07:39 UTC
Received 16 Apr 2026, 11:21:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 3 hours 13 min 49 sec
CPU time 3 hours 12 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 532.90 MB
Peak swap size 12.69 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:07:24 (32156): wrapper (7.9.26016): starting
10:07:24 (32156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
10:07:25 (32156): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:07:25 (32156): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
13:20:37 (32156): C:/Windows/system32/cmd.exe exited; CPU time 11551.625000
13:20:37 (32156): 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: 366908455 bytes.
Dumping objects ->
{3835538} normal block at 0x0000017691964630, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000017693843E00, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000017693844D00, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x0000017693844220, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000017693844520, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000017691964C50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x00000176919BAF80, 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) : {3835449} normal block at 0x000001769195DC50, 8 bytes long.
 Data: <  &#236;&#145;v   > 00 00 EC 91 76 01 00 00 
{3834673} normal block at 0x00000176919BADE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001769195CF30, 8 bytes long.
 Data: <&#192;&#213;&#148;&#145;v   > C0 D5 94 91 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000176919509C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017691952560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000017691965860, 16 bytes long.
 Data: <&#184;d&#150;&#145;v           > B8 64 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017691965630, 16 bytes long.
 Data: < d&#150;&#145;v           > 90 64 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017691960DA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000017691965DB0, 16 bytes long.
 Data: <hd&#150;&#145;v           > 68 64 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000176919655E0, 16 bytes long.
 Data: <@d&#150;&#145;v           > 40 64 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000176919654A0, 16 bytes long.
 Data: < d&#150;&#145;v           > 18 64 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017691965B80, 16 bytes long.
 Data: <&#240;c&#150;&#145;v           > F0 63 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017691964B00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000017691965400, 16 bytes long.
 Data: <  &#149;&#145;v           > 08 06 95 91 76 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017691960F20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000176919658B0, 16 bytes long.
 Data: <&#224; &#149;&#145;v           > E0 05 95 91 76 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017691965590, 16 bytes long.
 Data: <&#184; &#149;&#145;v           > B8 05 95 91 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000176919653B0, 16 bytes long.
 Data: <  &#149;&#145;v           > 90 05 95 91 76 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017691966030, 16 bytes long.
 Data: <h &#149;&#145;v           > 68 05 95 91 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017691965310, 16 bytes long.
 Data: <@ &#149;&#145;v           > 40 05 95 91 76 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017691965A90, 16 bytes long.
 Data: <  &#149;&#145;v           > 18 05 95 91 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017691960D40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000017691965770, 16 bytes long.
 Data: <&#240; &#149;&#145;v           > F0 04 95 91 76 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000176919504F0, 320 bytes long.
 Data: <pW&#150;&#145;v   @ &#150;&#145;v   > 70 57 96 91 76 01 00 00 40 0D 96 91 76 01 00 00 
{268} normal block at 0x0000017691965FE0, 16 bytes long.
 Data: <&#208;c&#150;&#145;v           > D0 63 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017691965EF0, 16 bytes long.
 Data: <&#168;c&#150;&#145;v           > A8 63 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017691960C80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000017691965270, 16 bytes long.
 Data: < c&#150;&#145;v           > 80 63 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017691960800, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000017691965900, 16 bytes long.
 Data: <&#200;b&#150;&#145;v           > C8 62 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000176919654F0, 16 bytes long.
 Data: <&#160;b&#150;&#145;v           > A0 62 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017691965360, 16 bytes long.
 Data: <xb&#150;&#145;v           > 78 62 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017691965E50, 16 bytes long.
 Data: <Pb&#150;&#145;v           > 50 62 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017691965D60, 16 bytes long.
 Data: <(b&#150;&#145;v           > 28 62 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017691965540, 16 bytes long.
 Data: < b&#150;&#145;v           > 00 62 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017691965450, 16 bytes long.
 Data: <&#160;F&#150;&#145;v           > A0 46 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000176919646A0, 40 bytes long.
 Data: <PT&#150;&#145;v   PL&#150;&#145;v   > 50 54 96 91 76 01 00 00 50 4C 96 91 76 01 00 00 
{254} normal block at 0x0000017691965220, 16 bytes long.
 Data: <&#224;a&#150;&#145;v           > E0 61 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000176919657C0, 16 bytes long.
 Data: <&#184;a&#150;&#145;v           > B8 61 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000017691961160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000176919660D0, 16 bytes long.
 Data: < a&#150;&#145;v           > 90 61 96 91 76 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000017691966190, 992 bytes long.
 Data: <&#208;`&#150;&#145;v   ` &#150;&#145;v   > D0 60 96 91 76 01 00 00 60 11 96 91 76 01 00 00 
{86} normal block at 0x00000176919609E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001769195DA70, 16 bytes long.
 Data: <0&#197;&#148;&#145;v           > 30 C5 94 91 76 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001769194C530, 40 bytes long.
 Data: <p&#218;&#149;&#145;v   &#224;	&#150;&#145;v   > 70 DA 95 91 76 01 00 00 E0 09 96 91 76 01 00 00 
{63} normal block at 0x000001769195DB10, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001769195D5C0, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001769195D610, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001769195D840, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001769195D200, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001769195DCF0, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001769195D570, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001769195D110, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001769195D7F0, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001769195D7A0, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra