Task 38596911

Name MCL1_A06_A34_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND2625_0
Workunit 31552846
Created 8 Apr 2026, 7:36:59 UTC
Sent 8 Apr 2026, 7:46:06 UTC
Report deadline 13 Apr 2026, 7:46:06 UTC
Received 11 Apr 2026, 5:54:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631156
Run time 6 hours 11 min 31 sec
CPU time 5 hours 39 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,231.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 400.18 MB
Peak swap size 1.90 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:25:48 (15752): wrapper (7.9.26016): starting
15:25:48 (15752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A34_0.pdb
QB_A06_A34_0.xml
QB_A06_A34.inpcrd
QB_A06_A34_input.yaml
QB_A06_A34.pdb
QB_A06_A34.prmtop
QB_A06_A34_sys.xml
run.bat
run.sh
15:25:49 (15752): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:49 (15752): 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\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:\ProgramData\BOINC\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835170} normal block at 0x000002B4B98FBAD0, 8 bytes long.
 Data: <  7     > 00 00 37 BB B4 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000002B4BB51DB60, 1080 bytes long.
 Data: < [      8       > 1C 5B 00 00 CD CD CD CD 38 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002B4B98FFC30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:49:41 (16784): wrapper (7.9.26016): starting
15:49:41 (16784): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849853} normal block at 0x0000017C1FC9AC10, 8 bytes long.
 Data: <  o!|   > 00 00 6F 21 7C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x0000017C218D8070, 1080 bytes long.
 Data: < I      T       > A0 49 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000017C1FC9F040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:44:01 (23364): wrapper (7.9.26016): starting
16:44:01 (23364): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
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
22:52:18 (23364): C:/Windows/system32/cmd.exe exited; CPU time 20377.296875
22:52:18 (23364): 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: 279920282 bytes.
Dumping objects ->
{3849941} normal block at 0x000001A3284362C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849930} normal block at 0x000001A328436640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849919} normal block at 0x000001A3284365D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849908} normal block at 0x000001A328436480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849897} normal block at 0x000001A328436B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849866} normal block at 0x000001A329F195B0, 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) : {3849853} normal block at 0x000001A32840BD80, 8 bytes long.
 Data: <  >(&#163;   > 00 00 3E 28 A3 01 00 00 
{3848632} normal block at 0x000001A32840C140, 8 bytes long.
 Data: <  &#255;)&#163;   > 80 08 FF 29 A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001A3284100C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A3283FD720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001A328406700, 16 bytes long.
 Data: <&#184;!A(&#163;           > B8 21 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A3284074C0, 16 bytes long.
 Data: < !A(&#163;           > 90 21 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A32840D100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001A328407470, 16 bytes long.
 Data: <h!A(&#163;           > 68 21 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A328406CF0, 16 bytes long.
 Data: <@!A(&#163;           > 40 21 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A328406CA0, 16 bytes long.
 Data: < !A(&#163;           > 18 21 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A328406B10, 16 bytes long.
 Data: <&#240; A(&#163;           > F0 20 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A32840B7C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001A328406660, 16 bytes long.
 Data: <x]?(&#163;           > 78 5D 3F 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A32840CB60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001A3284075B0, 16 bytes long.
 Data: <P]?(&#163;           > 50 5D 3F 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A328407150, 16 bytes long.
 Data: <(]?(&#163;           > 28 5D 3F 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A3284067F0, 16 bytes long.
 Data: < ]?(&#163;           > 00 5D 3F 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A328406C50, 16 bytes long.
 Data: <&#216;\?(&#163;           > D8 5C 3F 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A32840BF10, 16 bytes long.
 Data: <&#176;\?(&#163;           > B0 5C 3F 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A32840BE20, 16 bytes long.
 Data: < \?(&#163;           > 88 5C 3F 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A32840CEC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001A32840BDD0, 16 bytes long.
 Data: <`\?(&#163;           > 60 5C 3F 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A3283F5C60, 320 bytes long.
 Data: <&#208;&#189;@(&#163;   &#192;&#206;@(&#163;   > D0 BD 40 28 A3 01 00 00 C0 CE 40 28 A3 01 00 00 
{270} normal block at 0x000001A32840C050, 16 bytes long.
 Data: <&#208; A(&#163;           > D0 20 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A32840C000, 16 bytes long.
 Data: <&#168; A(&#163;           > A8 20 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A32840CD40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001A32840BD30, 16 bytes long.
 Data: <  A(&#163;           > 80 20 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A32840CC20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001A32840BCE0, 16 bytes long.
 Data: <&#200; A(&#163;           > C8 1F 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A32840BF60, 16 bytes long.
 Data: <&#160; A(&#163;           > A0 1F 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A32840BBF0, 16 bytes long.
 Data: <x A(&#163;           > 78 1F 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A32840BB00, 16 bytes long.
 Data: <P A(&#163;           > 50 1F 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A32840C0F0, 16 bytes long.
 Data: <( A(&#163;           > 28 1F 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A32840BBA0, 16 bytes long.
 Data: <  A(&#163;           > 00 1F 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A32840C1E0, 16 bytes long.
 Data: <@&#180;@(&#163;           > 40 B4 40 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A32840B440, 40 bytes long.
 Data: <&#224;&#193;@(&#163;   &#176;&#149;&#241;)&#163;   > E0 C1 40 28 A3 01 00 00 B0 95 F1 29 A3 01 00 00 
{256} normal block at 0x000001A32840BC40, 16 bytes long.
 Data: <&#224; A(&#163;           > E0 1E 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A32840C230, 16 bytes long.
 Data: <&#184; A(&#163;           > B8 1E 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A32840D760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001A32840BEC0, 16 bytes long.
 Data: <  A(&#163;           > 90 1E 41 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A328411E90, 992 bytes long.
 Data: <&#192;&#190;@(&#163;   `&#215;@(&#163;   > C0 BE 40 28 A3 01 00 00 60 D7 40 28 A3 01 00 00 
{88} normal block at 0x000001A32840D520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001A328407330, 16 bytes long.
 Data: <&#176;&#180;@(&#163;           > B0 B4 40 28 A3 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001A32840B4B0, 40 bytes long.
 Data: <0s@(&#163;    &#213;@(&#163;   > 30 73 40 28 A3 01 00 00 20 D5 40 28 A3 01 00 00 
{65} normal block at 0x000001A3284070B0, 16 bytes long.
 Data: < &#234;g&#179;&#247;           > 80 EA 67 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A328406E30, 16 bytes long.
 Data: <@&#233;g&#179;&#247;           > 40 E9 67 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A3284066B0, 16 bytes long.
 Data: <&#248;Wd&#179;&#247;           > F8 57 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A3284071F0, 16 bytes long.
 Data: <&#216;Wd&#179;&#247;           > D8 57 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A328407380, 16 bytes long.
 Data: <P d&#179;&#247;           > 50 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A328406ED0, 16 bytes long.
 Data: <0 d&#179;&#247;           > 30 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A328406A70, 16 bytes long.
 Data: <&#224; d&#179;&#247;           > E0 02 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A328406F70, 16 bytes long.
 Data: <  d&#179;&#247;           > 10 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A328406DE0, 16 bytes long.
 Data: <p d&#179;&#247;           > 70 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A3284069D0, 16 bytes long.
 Data: < &#192;b&#179;&#247;           > 18 C0 62 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra