Task 38599490

Name MCL1_A01_A27_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND5594_0
Workunit 31554400
Created 8 Apr 2026, 18:21:25 UTC
Sent 8 Apr 2026, 18:21:29 UTC
Report deadline 13 Apr 2026, 18:21:29 UTC
Received 8 Apr 2026, 20:52:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 2 hours 18 min 31 sec
CPU time 2 hours 13 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.20 MB
Peak swap size 8.03 GB
Peak disk usage 3.46 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:33:22 (33964): wrapper (7.9.26016): starting
14:33:22 (33964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
14:33:23 (33964): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:33:23 (33964): 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\4\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\4\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
16:51:13 (33964): C:/Windows/system32/cmd.exe exited; CPU time 8009.968750
16:51:13 (33964): 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: 163811951 bytes.
Dumping objects ->
{3835219} normal block at 0x00000209E34B7090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x00000209E34B7250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000209E34B6E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x00000209E34B7020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x00000209E34B6DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x00000209E5269410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x00000209E5280BE0, 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) : {3835130} normal block at 0x00000209E34AF5B0, 8 bytes long.
 Data: <  A&#227;	   > 00 00 41 E3 09 02 00 00 
{3834528} normal block at 0x00000209E52805B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000209E34AFEC0, 8 bytes long.
 Data: <&#160;D/&#229;	   > A0 44 2F E5 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000209E34A42E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000209E34A1270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000209E34B7B00, 16 bytes long.
 Data: <h K&#227;	           > 68 88 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000209E34B7790, 16 bytes long.
 Data: <@ K&#227;	           > 40 88 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209E34B3040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000209E34B7880, 16 bytes long.
 Data: <  K&#227;	           > 18 88 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000209E34B7920, 16 bytes long.
 Data: <&#240;&#135;K&#227;	           > F0 87 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209E34B7C40, 16 bytes long.
 Data: <&#200;&#135;K&#227;	           > C8 87 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000209E34B75B0, 16 bytes long.
 Data: <&#160;&#135;K&#227;	           > A0 87 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209E34B6C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000209E34B8050, 16 bytes long.
 Data: <&#248;(K&#227;	           > F8 28 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209E34B31C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000209E34B7740, 16 bytes long.
 Data: <&#208;(K&#227;	           > D0 28 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000209E34B73D0, 16 bytes long.
 Data: <&#168;(K&#227;	           > A8 28 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000209E34B8320, 16 bytes long.
 Data: < (K&#227;	           > 80 28 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209E34B81E0, 16 bytes long.
 Data: <X(K&#227;	           > 58 28 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000209E34B7D30, 16 bytes long.
 Data: <0(K&#227;	           > 30 28 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000209E34B8140, 16 bytes long.
 Data: < (K&#227;	           > 08 28 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000209E34B39A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000209E34B76F0, 16 bytes long.
 Data: <&#224;'K&#227;	           > E0 27 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209E34B27E0, 320 bytes long.
 Data: <&#240;vK&#227;	   &#160;9K&#227;	   > F0 76 4B E3 09 02 00 00 A0 39 4B E3 09 02 00 00 
{269} normal block at 0x00000209E34B82D0, 16 bytes long.
 Data: < &#135;K&#227;	           > 80 87 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209E34B7830, 16 bytes long.
 Data: <X&#135;K&#227;	           > 58 87 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000209E34B2F80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000209E34B7420, 16 bytes long.
 Data: <0&#135;K&#227;	           > 30 87 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000209E34B3760, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000209E34B7A60, 16 bytes long.
 Data: <x&#134;K&#227;	           > 78 86 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209E34B80A0, 16 bytes long.
 Data: <P&#134;K&#227;	           > 50 86 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000209E34B7BF0, 16 bytes long.
 Data: <(&#134;K&#227;	           > 28 86 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000209E34B79C0, 16 bytes long.
 Data: < &#134;K&#227;	           > 00 86 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000209E34B7EC0, 16 bytes long.
 Data: <&#216;&#133;K&#227;	           > D8 85 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000209E34B7DD0, 16 bytes long.
 Data: <&#176;&#133;K&#227;	           > B0 85 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000209E34B8190, 16 bytes long.
 Data: < mK&#227;	           > 80 6D 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000209E34B6D80, 40 bytes long.
 Data: <  K&#227;	    &#148;&&#229;	   > 90 81 4B E3 09 02 00 00 10 94 26 E5 09 02 00 00 
{255} normal block at 0x00000209E34B8280, 16 bytes long.
 Data: < &#133;K&#227;	           > 90 85 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000209E34B76A0, 16 bytes long.
 Data: <h&#133;K&#227;	           > 68 85 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000209E34B3160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000209E34B7E70, 16 bytes long.
 Data: <@&#133;K&#227;	           > 40 85 4B E3 09 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000209E34B8540, 992 bytes long.
 Data: <p~K&#227;	   `1K&#227;	   > 70 7E 4B E3 09 02 00 00 60 31 4B E3 09 02 00 00 
{87} normal block at 0x00000209E34B3940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000209E34AF330, 16 bytes long.
 Data: <&#160;%J&#227;	           > A0 25 4A E3 09 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000209E34A25A0, 40 bytes long.
 Data: <0&#243;J&#227;	   @9K&#227;	   > 30 F3 4A E3 09 02 00 00 40 39 4B E3 09 02 00 00 
{64} normal block at 0x00000209E34AFE70, 16 bytes long.
 Data: < &#234;&#146;#&#246;           > 80 EA 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209E34AFC90, 16 bytes long.
 Data: <@&#233;&#146;#&#246;           > 40 E9 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000209E34AF1F0, 16 bytes long.
 Data: <&#248;W #&#246;           > F8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000209E34AF4C0, 16 bytes long.
 Data: <&#216;W #&#246;           > D8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000209E34AF650, 16 bytes long.
 Data: <P  #&#246;           > 50 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000209E34AFBF0, 16 bytes long.
 Data: <0  #&#246;           > 30 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000209E34AFE20, 16 bytes long.
 Data: <&#224;  #&#246;           > E0 02 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000209E34AF560, 16 bytes long.
 Data: <   #&#246;           > 10 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000209E34AF8D0, 16 bytes long.
 Data: <p  #&#246;           > 70 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000209E34AFF10, 16 bytes long.
 Data: < &#192; #&#246;           > 18 C0 8D 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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