Task 38601026

Name MCL1_A28_A12_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND2143_0
Workunit 31555661
Created 9 Apr 2026, 9:34:52 UTC
Sent 9 Apr 2026, 9:34:56 UTC
Report deadline 14 Apr 2026, 9:34:56 UTC
Received 9 Apr 2026, 13:37:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535175
Run time 4 hours 0 min 48 sec
CPU time 3 hours 39 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,344.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 437.46 MB
Peak swap size 6.51 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
03:37:31 (10864): wrapper (7.9.26016): starting
03:37:31 (10864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A12_0.pdb
QB_A28_A12_0.xml
QB_A28_A12.inpcrd
QB_A28_A12_input.yaml
QB_A28_A12.pdb
QB_A28_A12.prmtop
QB_A28_A12_sys.xml
run.bat
run.sh
03:37:33 (10864): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:37:33 (10864): 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.
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
07:36:22 (10864): C:/Windows/system32/cmd.exe exited; CPU time 13166.046875
07:36:22 (10864): 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: 14187971 bytes.
Dumping objects ->
{3835397} normal block at 0x000001BA3E227210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000001BA3E226E90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x000001BA3E227280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835364} normal block at 0x000001BA3E227520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000001BA3E226E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835322} normal block at 0x000001BA3E1CB640, 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) : {3835309} normal block at 0x000001BA3C676670, 8 bytes long.
 Data: <   >&#186;   > 00 00 01 3E BA 01 00 00 
{3833945} normal block at 0x000001BA3C676580, 8 bytes long.
 Data: <`|&>&#186;   > 60 7C 26 3E BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001BA3C67FF50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BA3C665BD0, 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 0x000001BA3C681AD0, 16 bytes long.
 Data: <&#216;6h<&#186;           > D8 36 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BA3C681710, 16 bytes long.
 Data: <&#176;6h<&#186;           > B0 36 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BA3C67D170, 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 0x000001BA3C681120, 16 bytes long.
 Data: < 6h<&#186;           > 88 36 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BA3C681DF0, 16 bytes long.
 Data: <`6h<&#186;           > 60 36 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BA3C681DA0, 16 bytes long.
 Data: <86h<&#186;           > 38 36 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BA3C681990, 16 bytes long.
 Data: < 6h<&#186;           > 10 36 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BA3C67B770, 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 0x000001BA3C6810D0, 16 bytes long.
 Data: <h[f<&#186;           > 68 5B 66 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BA3C67C870, 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 0x000001BA3C681F30, 16 bytes long.
 Data: <@[f<&#186;           > 40 5B 66 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BA3C6816C0, 16 bytes long.
 Data: < [f<&#186;           > 18 5B 66 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BA3C681030, 16 bytes long.
 Data: <&#240;Zf<&#186;           > F0 5A 66 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BA3C681940, 16 bytes long.
 Data: <&#200;Zf<&#186;           > C8 5A 66 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BA3C681760, 16 bytes long.
 Data: <&#160;Zf<&#186;           > A0 5A 66 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BA3C6813F0, 16 bytes long.
 Data: <xZf<&#186;           > 78 5A 66 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BA3C67CF30, 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 0x000001BA3C681E40, 16 bytes long.
 Data: <PZf<&#186;           > 50 5A 66 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BA3C665A50, 320 bytes long.
 Data: <@ h<&#186;   0&#207;g<&#186;   > 40 1E 68 3C BA 01 00 00 30 CF 67 3C BA 01 00 00 
{268} normal block at 0x000001BA3C681A80, 16 bytes long.
 Data: <&#240;5h<&#186;           > F0 35 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BA3C680FE0, 16 bytes long.
 Data: <&#200;5h<&#186;           > C8 35 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BA3C67CA50, 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 0x000001BA3C681260, 16 bytes long.
 Data: <&#160;5h<&#186;           > A0 35 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BA3C67D470, 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 0x000001BA3C6811C0, 16 bytes long.
 Data: <&#232;4h<&#186;           > E8 34 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BA3C6818F0, 16 bytes long.
 Data: <&#192;4h<&#186;           > C0 34 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BA3C681210, 16 bytes long.
 Data: < 4h<&#186;           > 98 34 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BA3C681620, 16 bytes long.
 Data: <p4h<&#186;           > 70 34 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BA3C6815D0, 16 bytes long.
 Data: <H4h<&#186;           > 48 34 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BA3C681580, 16 bytes long.
 Data: < 4h<&#186;           > 20 34 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BA3C681530, 16 bytes long.
 Data: < &#182;g<&#186;           > 20 B6 67 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BA3C67B620, 40 bytes long.
 Data: <0 h<&#186;   @&#182; >&#186;   > 30 15 68 3C BA 01 00 00 40 B6 1C 3E BA 01 00 00 
{254} normal block at 0x000001BA3C681D50, 16 bytes long.
 Data: < 4h<&#186;           > 00 34 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BA3C681CB0, 16 bytes long.
 Data: <&#216;3h<&#186;           > D8 33 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BA3C67CFF0, 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 0x000001BA3C681670, 16 bytes long.
 Data: <&#176;3h<&#186;           > B0 33 68 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001BA3C6833B0, 992 bytes long.
 Data: <p h<&#186;   &#240;&#207;g<&#186;   > 70 16 68 3C BA 01 00 00 F0 CF 67 3C BA 01 00 00 
{86} normal block at 0x000001BA3C67D5F0, 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 0x000001BA3C6763F0, 16 bytes long.
 Data: <&#176;&#181;g<&#186;           > B0 B5 67 3C BA 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001BA3C67B5B0, 40 bytes long.
 Data: <&#240;cg<&#186;   &#240;&#213;g<&#186;   > F0 63 67 3C BA 01 00 00 F0 D5 67 3C BA 01 00 00 
{63} normal block at 0x000001BA3C676710, 16 bytes long.
 Data: < &#234;QE&#246;           > 80 EA 51 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BA3C676B70, 16 bytes long.
 Data: <@&#233;QE&#246;           > 40 E9 51 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BA3C677250, 16 bytes long.
 Data: <&#248;WNE&#246;           > F8 57 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BA3C677200, 16 bytes long.
 Data: <&#216;WNE&#246;           > D8 57 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BA3C676940, 16 bytes long.
 Data: <P NE&#246;           > 50 04 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BA3C6771B0, 16 bytes long.
 Data: <0 NE&#246;           > 30 04 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BA3C6770C0, 16 bytes long.
 Data: <&#224; NE&#246;           > E0 02 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BA3C677160, 16 bytes long.
 Data: <  NE&#246;           > 10 04 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BA3C676CB0, 16 bytes long.
 Data: <p NE&#246;           > 70 04 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001BA3C6768A0, 16 bytes long.
 Data: < &#192;LE&#246;           > 18 C0 4C 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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