Task 38599501

Name MCL1_A33_A29_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND9274_0
Workunit 31554410
Created 8 Apr 2026, 18:28:30 UTC
Sent 8 Apr 2026, 18:28:35 UTC
Report deadline 13 Apr 2026, 18:28:35 UTC
Received 9 Apr 2026, 7:21:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 2 hours 8 min 51 sec
CPU time 2 hours 1 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 501.39 MB
Peak swap size 12.70 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:12:13 (5888): wrapper (7.9.26016): starting
01:12:13 (5888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A29_0.pdb
QB_A33_A29_0.xml
QB_A33_A29.inpcrd
QB_A33_A29_input.yaml
QB_A33_A29.pdb
QB_A33_A29.prmtop
QB_A33_A29_sys.xml
run.bat
run.sh
01:12:14 (5888): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:12:14 (5888): 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\32\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\32\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
03:20:10 (5888): C:/Windows/system32/cmd.exe exited; CPU time 7288.812500
03:20:10 (5888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 171681383 bytes.
Dumping objects ->
{3835270} normal block at 0x00000266032BE060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000266015C4CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000266015C4B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x00000266015C4AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x00000266015C4A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000026603304980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002660162A310, 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) : {3835181} normal block at 0x00000266015BDE80, 8 bytes long.
 Data: <  V f   > 00 00 56 01 66 02 00 00 
{3834563} normal block at 0x0000026601629E30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000266015BD2A0, 8 bytes long.
 Data: < 96 f   > 80 39 36 03 66 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000266015B12F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000266015B23A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000266015C5740, 16 bytes long.
 Data: <xe\ f           > 78 65 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000266015C5AB0, 16 bytes long.
 Data: <Pe\ f           > 50 65 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000266015C09A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000266015C5FB0, 16 bytes long.
 Data: <(e\ f           > 28 65 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000266015C5CE0, 16 bytes long.
 Data: < e\ f           > 00 65 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000266015C5790, 16 bytes long.
 Data: <&#216;d\ f           > D8 64 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000266015C5560, 16 bytes long.
 Data: <&#176;d\ f           > B0 64 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000266015C4680, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000266015C5D80, 16 bytes long.
 Data: <  [ f           > 98 16 5B 01 66 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000266015C0940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000266015C54C0, 16 bytes long.
 Data: <p [ f           > 70 16 5B 01 66 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000266015C5330, 16 bytes long.
 Data: <H [ f           > 48 16 5B 01 66 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000266015C5A10, 16 bytes long.
 Data: <  [ f           > 20 16 5B 01 66 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000266015C60A0, 16 bytes long.
 Data: <&#248; [ f           > F8 15 5B 01 66 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000266015C56A0, 16 bytes long.
 Data: <&#208; [ f           > D0 15 5B 01 66 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000266015C5DD0, 16 bytes long.
 Data: <&#168; [ f           > A8 15 5B 01 66 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000266015C1480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000266015C5C90, 16 bytes long.
 Data: <  [ f           > 80 15 5B 01 66 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000266015B1580, 320 bytes long.
 Data: < \\ f     \ f   > 90 5C 5C 01 66 02 00 00 80 14 5C 01 66 02 00 00 
{274} normal block at 0x00000266015C5970, 16 bytes long.
 Data: < d\ f           > 90 64 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000266015C5920, 16 bytes long.
 Data: <hd\ f           > 68 64 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000266015C07C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000266015C5F60, 16 bytes long.
 Data: <@d\ f           > 40 64 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000266015C15A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000266015C5A60, 16 bytes long.
 Data: < c\ f           > 88 63 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000266015C55B0, 16 bytes long.
 Data: <`c\ f           > 60 63 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000266015C5B00, 16 bytes long.
 Data: <8c\ f           > 38 63 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000266015C5E70, 16 bytes long.
 Data: < c\ f           > 10 63 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000266015C5E20, 16 bytes long.
 Data: <&#232;b\ f           > E8 62 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000266015C5C40, 16 bytes long.
 Data: <&#192;b\ f           > C0 62 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000266015C5BA0, 16 bytes long.
 Data: < M\ f           > 80 4D 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000266015C4D80, 40 bytes long.
 Data: <&#160;[\ f    I0 f   > A0 5B 5C 01 66 02 00 00 80 49 30 03 66 02 00 00 
{260} normal block at 0x00000266015C5BF0, 16 bytes long.
 Data: <&#160;b\ f           > A0 62 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000266015C52E0, 16 bytes long.
 Data: <xb\ f           > 78 62 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000266015C1240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000266015C5EC0, 16 bytes long.
 Data: <Pb\ f           > 50 62 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000266015C6250, 992 bytes long.
 Data: <&#192;^\ f   @ \ f   > C0 5E 5C 01 66 02 00 00 40 12 5C 01 66 02 00 00 
{92} normal block at 0x00000266015C1120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000266015BD520, 16 bytes long.
 Data: <  \ f           > 90 06 5C 01 66 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000266015C0690, 40 bytes long.
 Data: < &#213;[ f     \ f   > 20 D5 5B 01 66 02 00 00 20 11 5C 01 66 02 00 00 
{69} normal block at 0x00000266015BD4D0, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000266015BD570, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000266015BDCA0, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000266015BD250, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000266015BDA20, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000266015BD1B0, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000266015BD160, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000266015BDD90, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000266015BD020, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000266015BD070, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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