Task 38634425

Name cdk8_A22_A26_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND9346_0
Workunit 31582992
Created 28 Apr 2026, 2:01:01 UTC
Sent 28 Apr 2026, 2:01:05 UTC
Report deadline 3 May 2026, 2:01:05 UTC
Received 29 Apr 2026, 4:36:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 6 hours 0 min 54 sec
CPU time 5 hours 54 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 986.03 MB
Peak swap size 13.58 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:33:26 (29860): wrapper (7.9.26016): starting
23:33:26 (29860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A26_0.pdb
QB_A22_A26_0.xml
QB_A22_A26.inpcrd
QB_A22_A26_input.yaml
QB_A22_A26.pdb
QB_A22_A26.prmtop
QB_A22_A26_sys.xml
run.bat
run.sh
23:33:29 (29860): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:33:29 (29860): 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:\BOINC\004\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:\BOINC\004\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
06:35:31 (29860): C:/Windows/system32/cmd.exe exited; CPU time 21255.890625
06:35:31 (29860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 750000871 bytes.
Dumping objects ->
{3835245} normal block at 0x000001D7DA9A61C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000001D7DC7F3660, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000001D7DC7F4560, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000001D7DC7F3900, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000001D7DC7F4500, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000001D7DA9A6070, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000001D7DA9ED7C0, 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) : {3835156} normal block at 0x000001D7DA99DA90, 8 bytes long.
 Data: <  &#147;&#218;&#215;   > 00 00 93 DA D7 01 00 00 
{3834543} normal block at 0x000001D7DA9EDFE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001D7DA99D540, 8 bytes long.
 Data: < K &#220;&#215;   > 10 4B 80 DC D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001D7DA990670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D7DA992370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001D7DA9A53B0, 16 bytes long.
 Data: < \&#154;&#218;&#215;           > 88 5C 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D7DA9A5220, 16 bytes long.
 Data: <`\&#154;&#218;&#215;           > 60 5C 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D7DA9A0AA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001D7DA9A4780, 16 bytes long.
 Data: <8\&#154;&#218;&#215;           > 38 5C 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D7DA9A4F00, 16 bytes long.
 Data: < \&#154;&#218;&#215;           > 10 5C 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D7DA9A51D0, 16 bytes long.
 Data: <&#232;[&#154;&#218;&#215;           > E8 5B 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D7DA9A4EB0, 16 bytes long.
 Data: <&#192;[&#154;&#218;&#215;           > C0 5B 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D7DA9A6150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001D7DA9A5180, 16 bytes long.
 Data: < &#236; &#218;&#215;           > 18 EC 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D7DA9A0380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001D7DA9A5040, 16 bytes long.
 Data: <&#240;&#235; &#218;&#215;           > F0 EB 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D7DA9A4E10, 16 bytes long.
 Data: <&#200;&#235; &#218;&#215;           > C8 EB 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D7DA9A4DC0, 16 bytes long.
 Data: <&#160;&#235; &#218;&#215;           > A0 EB 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D7DA9A5270, 16 bytes long.
 Data: <x&#235; &#218;&#215;           > 78 EB 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D7DA9A5360, 16 bytes long.
 Data: <P&#235; &#218;&#215;           > 50 EB 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D7DA9A4C30, 16 bytes long.
 Data: <(&#235; &#218;&#215;           > 28 EB 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D7DA9A0980, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001D7DA9A4AA0, 16 bytes long.
 Data: < &#235; &#218;&#215;           > 00 EB 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D7DA98EB00, 320 bytes long.
 Data: <&#160;J&#154;&#218;&#215;    	&#154;&#218;&#215;   > A0 4A 9A DA D7 01 00 00 80 09 9A DA D7 01 00 00 
{266} normal block at 0x000001D7DA9A47D0, 16 bytes long.
 Data: <&#160;[&#154;&#218;&#215;           > A0 5B 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D7DA9A5400, 16 bytes long.
 Data: <x[&#154;&#218;&#215;           > 78 5B 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7DA9A10A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001D7DA9A4820, 16 bytes long.
 Data: <P[&#154;&#218;&#215;           > 50 5B 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D7DA9A0B60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001D7DA9A4BE0, 16 bytes long.
 Data: < Z&#154;&#218;&#215;           > 98 5A 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D7DA9A49B0, 16 bytes long.
 Data: <pZ&#154;&#218;&#215;           > 70 5A 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D7DA9A5130, 16 bytes long.
 Data: <HZ&#154;&#218;&#215;           > 48 5A 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D7DA9A46E0, 16 bytes long.
 Data: < Z&#154;&#218;&#215;           > 20 5A 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D7DA9A50E0, 16 bytes long.
 Data: <&#248;Y&#154;&#218;&#215;           > F8 59 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D7DA9A4910, 16 bytes long.
 Data: <&#208;Y&#154;&#218;&#215;           > D0 59 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D7DA9A5450, 16 bytes long.
 Data: <&#160;&#190; &#218;&#215;           > A0 BE 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D7DA98BEA0, 40 bytes long.
 Data: <PT&#154;&#218;&#215;   p`&#154;&#218;&#215;   > 50 54 9A DA D7 01 00 00 70 60 9A DA D7 01 00 00 
{252} normal block at 0x000001D7DA9A5310, 16 bytes long.
 Data: <&#176;Y&#154;&#218;&#215;           > B0 59 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D7DA9A45F0, 16 bytes long.
 Data: < Y&#154;&#218;&#215;           > 88 59 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D7DA9A0560, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001D7DA9A4960, 16 bytes long.
 Data: <`Y&#154;&#218;&#215;           > 60 59 9A DA D7 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001D7DA9A5960, 992 bytes long.
 Data: <`I&#154;&#218;&#215;   ` &#154;&#218;&#215;   > 60 49 9A DA D7 01 00 00 60 05 9A DA D7 01 00 00 
{84} normal block at 0x000001D7DA9A02C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001D7DA99D630, 16 bytes long.
 Data: <p&#196; &#218;&#215;           > 70 C4 98 DA D7 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001D7DA98C470, 40 bytes long.
 Data: <0&#214; &#218;&#215;   &#192; &#154;&#218;&#215;   > 30 D6 99 DA D7 01 00 00 C0 02 9A DA D7 01 00 00 
{61} normal block at 0x000001D7DA99D450, 16 bytes long.
 Data: < &#234;&#140;+&#246;           > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D7DA99CE10, 16 bytes long.
 Data: <@&#233;&#140;+&#246;           > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D7DA99D720, 16 bytes long.
 Data: <&#248;W&#137;+&#246;           > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D7DA99D4F0, 16 bytes long.
 Data: <&#216;W&#137;+&#246;           > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D7DA99DAE0, 16 bytes long.
 Data: <P &#137;+&#246;           > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D7DA99CEB0, 16 bytes long.
 Data: <0 &#137;+&#246;           > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D7DA99D770, 16 bytes long.
 Data: <&#224; &#137;+&#246;           > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D7DA99D6D0, 16 bytes long.
 Data: <  &#137;+&#246;           > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001D7DA99D180, 16 bytes long.
 Data: <p &#137;+&#246;           > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001D7DA99D7C0, 16 bytes long.
 Data: < &#192;&#135;+&#246;           > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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