Task 38602160

Name MCL1_A14_A04_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND8488_1
Workunit 31552917
Created 9 Apr 2026, 22:10:18 UTC
Sent 9 Apr 2026, 22:10:26 UTC
Report deadline 14 Apr 2026, 22:10:26 UTC
Received 9 Apr 2026, 23:58:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 47 min 17 sec
CPU time 1 hours 46 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 527.48 MB
Peak swap size 12.62 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:11:01 (26740): wrapper (7.9.26016): starting
00:11:01 (26740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
00:11:02 (26740): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:11:02 (26740): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:57:48 (26740): C:/Windows/system32/cmd.exe exited; CPU time 6407.765625
01:57:48 (26740): 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: 95912255 bytes.
Dumping objects ->
{3835236} normal block at 0x00000186E74FED60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000186E74FF150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000186E74FE6D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x00000186E56F6080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000186E56F5FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x00000186E754A050, 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) : {3835148} normal block at 0x00000186E56EE670, 8 bytes long.
 Data: <  &#185;&#229;&#134;   > 00 00 B9 E5 86 01 00 00 
{3833961} normal block at 0x00000186E56EEC60, 8 bytes long.
 Data: <&#192;O]&#231;&#134;   > C0 4F 5D E7 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000186E56E1750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000186E56E3000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000186E56F6E40, 16 bytes long.
 Data: < {o&#229;&#134;           > 98 7B 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000186E56F7250, 16 bytes long.
 Data: <p{o&#229;&#134;           > 70 7B 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000186E56F2300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000186E56F6A30, 16 bytes long.
 Data: <H{o&#229;&#134;           > 48 7B 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000186E56F7520, 16 bytes long.
 Data: < {o&#229;&#134;           > 20 7B 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000186E56F70C0, 16 bytes long.
 Data: <&#248;zo&#229;&#134;           > F8 7A 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000186E56F65D0, 16 bytes long.
 Data: <&#208;zo&#229;&#134;           > D0 7A 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000186E56F62B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000186E56F6760, 16 bytes long.
 Data: <&#248;do&#229;&#134;           > F8 64 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000186E56F2C00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000186E56F7020, 16 bytes long.
 Data: <&#208;do&#229;&#134;           > D0 64 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000186E56F6FD0, 16 bytes long.
 Data: <&#168;do&#229;&#134;           > A8 64 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000186E56F7200, 16 bytes long.
 Data: < do&#229;&#134;           > 80 64 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000186E56F7480, 16 bytes long.
 Data: <Xdo&#229;&#134;           > 58 64 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000186E56F6D50, 16 bytes long.
 Data: <0do&#229;&#134;           > 30 64 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000186E56F6CB0, 16 bytes long.
 Data: < do&#229;&#134;           > 08 64 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000186E56F2BA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000186E56F6DF0, 16 bytes long.
 Data: <&#224;co&#229;&#134;           > E0 63 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000186E56F63E0, 320 bytes long.
 Data: <&#240;mo&#229;&#134;   &#160;+o&#229;&#134;   > F0 6D 6F E5 86 01 00 00 A0 2B 6F E5 86 01 00 00 
{276} normal block at 0x00000186E56F6B70, 16 bytes long.
 Data: <&#176;zo&#229;&#134;           > B0 7A 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000186E56F7070, 16 bytes long.
 Data: < zo&#229;&#134;           > 88 7A 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000186E56F2720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000186E56F6620, 16 bytes long.
 Data: <`zo&#229;&#134;           > 60 7A 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000186E56F27E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000186E56F68F0, 16 bytes long.
 Data: <&#168;yo&#229;&#134;           > A8 79 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000186E56F6DA0, 16 bytes long.
 Data: < yo&#229;&#134;           > 80 79 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000186E56F7110, 16 bytes long.
 Data: <Xyo&#229;&#134;           > 58 79 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000186E56F6F30, 16 bytes long.
 Data: <0yo&#229;&#134;           > 30 79 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000186E56F6F80, 16 bytes long.
 Data: < yo&#229;&#134;           > 08 79 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000186E56F6C60, 16 bytes long.
 Data: <&#224;xo&#229;&#134;           > E0 78 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000186E56F6EE0, 16 bytes long.
 Data: < `o&#229;&#134;           > 10 60 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000186E56F6010, 40 bytes long.
 Data: <&#224;no&#229;&#134;   P&#160;T&#231;&#134;   > E0 6E 6F E5 86 01 00 00 50 A0 54 E7 86 01 00 00 
{262} normal block at 0x00000186E56F6B20, 16 bytes long.
 Data: <&#192;xo&#229;&#134;           > C0 78 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000186E56F74D0, 16 bytes long.
 Data: < xo&#229;&#134;           > 98 78 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000186E56F1E20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000186E56F7160, 16 bytes long.
 Data: <pxo&#229;&#134;           > 70 78 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000186E56F7870, 992 bytes long.
 Data: <`qo&#229;&#134;     o&#229;&#134;   > 60 71 6F E5 86 01 00 00 20 1E 6F E5 86 01 00 00 
{94} normal block at 0x00000186E56F2180, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000186E56EE080, 16 bytes long.
 Data: <@bo&#229;&#134;           > 40 62 6F E5 86 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000186E56F6240, 40 bytes long.
 Data: < &#224;n&#229;&#134;    !o&#229;&#134;   > 80 E0 6E E5 86 01 00 00 80 21 6F E5 86 01 00 00 
{71} normal block at 0x00000186E56EEC10, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000186E56EE580, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000186E56EE530, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000186E56EE940, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000186E56EEBC0, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000186E56EE5D0, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000186E56EE4E0, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000186E56EEAD0, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000186E56EE030, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000186E56EDFE0, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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