Task 38603177

Name MCL1_A26_A28_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND0514_0
Workunit 31557478
Created 10 Apr 2026, 13:23:22 UTC
Sent 10 Apr 2026, 13:23:24 UTC
Report deadline 15 Apr 2026, 13:23:24 UTC
Received 10 Apr 2026, 23:56:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 1 hours 47 min 52 sec
CPU time 1 hours 47 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.89 MB
Peak swap size 12.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:11:23 (71720): wrapper (7.9.26016): starting
17:11:23 (71720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A28_0.pdb
QB_A26_A28_0.xml
QB_A26_A28.inpcrd
QB_A26_A28_input.yaml
QB_A26_A28.pdb
QB_A26_A28.prmtop
QB_A26_A28_sys.xml
run.bat
run.sh
17:11:24 (71720): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:11:24 (71720): 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\1\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\1\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
18:55:44 (71720): C:/Windows/system32/cmd.exe exited; CPU time 6472.343750
18:55:44 (71720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 119153479 bytes.
Dumping objects ->
{3835538} normal block at 0x00000237279C4DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x00000237279C4D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x00000237279C4C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x00000237279C4CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000237279C4B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x0000023729783E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000002372979E7B0, 102 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 0x00000237279BDAF0, 8 bytes long.
 Data: <  &#147;'7   > 00 00 93 27 37 02 00 00 
{3834671} normal block at 0x000002372979DE10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000237279BD2D0, 8 bytes long.
 Data: <&#224;C~)7   > E0 43 7E 29 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000237279B11D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000237279B2600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000237279C5FA0, 16 bytes long.
 Data: <&#168;f&#156;'7           > A8 66 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000237279C5D70, 16 bytes long.
 Data: < f&#156;'7           > 80 66 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000237279C08F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000237279C5A50, 16 bytes long.
 Data: <Xf&#156;'7           > 58 66 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000237279C61D0, 16 bytes long.
 Data: <0f&#156;'7           > 30 66 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000237279C5EB0, 16 bytes long.
 Data: < f&#156;'7           > 08 66 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000237279C5410, 16 bytes long.
 Data: <&#224;e&#156;'7           > E0 65 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000237279C4C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000237279C6180, 16 bytes long.
 Data: < &#251;&#154;'7           > 18 FB 9A 27 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000237279C0DD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000237279C5C80, 16 bytes long.
 Data: <&#240;&#250;&#154;'7           > F0 FA 9A 27 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000237279C55F0, 16 bytes long.
 Data: <&#200;&#250;&#154;'7           > C8 FA 9A 27 37 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000237279C59B0, 16 bytes long.
 Data: <&#160;&#250;&#154;'7           > A0 FA 9A 27 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000237279C5C30, 16 bytes long.
 Data: <x&#250;&#154;'7           > 78 FA 9A 27 37 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000237279C56E0, 16 bytes long.
 Data: <P&#250;&#154;'7           > 50 FA 9A 27 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000237279C6130, 16 bytes long.
 Data: <(&#250;&#154;'7           > 28 FA 9A 27 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000237279C0770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000237279C5E10, 16 bytes long.
 Data: < &#250;&#154;'7           > 00 FA 9A 27 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000237279AFA00, 320 bytes long.
 Data: < ^&#156;'7   p &#156;'7   > 10 5E 9C 27 37 02 00 00 70 07 9C 27 37 02 00 00 
{267} normal block at 0x00000237279C5B90, 16 bytes long.
 Data: <&#192;e&#156;'7           > C0 65 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000237279C5960, 16 bytes long.
 Data: < e&#156;'7           > 98 65 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000237279C0D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000237279C5DC0, 16 bytes long.
 Data: <pe&#156;'7           > 70 65 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000237279C07D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000237279C5820, 16 bytes long.
 Data: <&#184;d&#156;'7           > B8 64 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000237279C57D0, 16 bytes long.
 Data: < d&#156;'7           > 90 64 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000237279C5BE0, 16 bytes long.
 Data: <hd&#156;'7           > 68 64 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000237279C5F50, 16 bytes long.
 Data: <@d&#156;'7           > 40 64 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000237279C5AF0, 16 bytes long.
 Data: < d&#156;'7           > 18 64 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000237279C5D20, 16 bytes long.
 Data: <&#240;c&#156;'7           > F0 63 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000237279C5CD0, 16 bytes long.
 Data: <&#176;N&#156;'7           > B0 4E 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000237279C4EB0, 40 bytes long.
 Data: <&#208;\&#156;'7    >x)7   > D0 5C 9C 27 37 02 00 00 80 3E 78 29 37 02 00 00 
{253} normal block at 0x00000237279C5640, 16 bytes long.
 Data: <&#208;c&#156;'7           > D0 63 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000237279C60E0, 16 bytes long.
 Data: <&#168;c&#156;'7           > A8 63 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000237279C0BF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000237279C54B0, 16 bytes long.
 Data: < c&#156;'7           > 80 63 9C 27 37 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000237279C6380, 992 bytes long.
 Data: <&#176;T&#156;'7   &#240; &#156;'7   > B0 54 9C 27 37 02 00 00 F0 0B 9C 27 37 02 00 00 
{85} normal block at 0x00000237279C0E90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000237279BCFB0, 16 bytes long.
 Data: < &#199;&#154;'7           > 00 C7 9A 27 37 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000237279AC700, 40 bytes long.
 Data: <&#176;&#207;&#155;'7     &#156;'7   > B0 CF 9B 27 37 02 00 00 90 0E 9C 27 37 02 00 00 
{62} normal block at 0x00000237279BD500, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000237279BDA50, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000237279BD410, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000237279BD1E0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000237279BD000, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000237279BD8C0, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000237279BD0A0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000237279BD870, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000237279BCF60, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000237279BCE70, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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