Task 38630507

Name cdk8_A21_A25_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND4856_0
Workunit 31579769
Created 25 Apr 2026, 13:50:03 UTC
Sent 25 Apr 2026, 13:50:11 UTC
Report deadline 30 Apr 2026, 13:50:11 UTC
Received 26 Apr 2026, 7:59:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 7 hours 49 min 27 sec
CPU time 7 hours 49 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 999.05 MB
Peak swap size 10.32 GB
Peak disk usage 4.23 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:16:12 (29612): wrapper (7.9.26016): starting
09:16:12 (29612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A25_0.pdb
QB_A21_A25_0.xml
QB_A21_A25.inpcrd
QB_A21_A25_input.yaml
QB_A21_A25.pdb
QB_A21_A25.prmtop
QB_A21_A25_sys.xml
run.bat
run.sh
09:16:14 (29612): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:16:14 (29612): 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 'D:\BOINC\slots\9\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 'D:\BOINC\slots\9\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
16:55:17 (29612): C:/Windows/system32/cmd.exe exited; CPU time 28167.625000
16:55:17 (29612): 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: 486857559 bytes.
Dumping objects ->
{3835582} normal block at 0x00000150B3E75D40, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x00000150B60363E0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x00000150B6036020, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x00000150B6035D20, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x00000150B6036AA0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x00000150B3E75CD0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x00000150B3EDA9F0, 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) : {3835493} normal block at 0x00000150B3E6DB30, 8 bytes long.
 Data: <  E&#180;P   > 00 00 45 B4 50 01 00 00 
{3834771} normal block at 0x00000150B3EDA440, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x00000150B3E6E6C0, 8 bytes long.
 Data: <&#176;  &#179;P   > B0 E0 E5 B3 50 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000150B3E61040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000150B3E62060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000150B3E76CE0, 16 bytes long.
 Data: < v &#179;P           > 18 76 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000150B3E76A10, 16 bytes long.
 Data: < u &#179;P           > F0 75 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000150B3E70140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000150B3E76470, 16 bytes long.
 Data: <&#200;u &#179;P           > C8 75 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000150B3E766F0, 16 bytes long.
 Data: < u &#179;P           > A0 75 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000150B3E771E0, 16 bytes long.
 Data: <xu &#179;P           > 78 75 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000150B3E76BA0, 16 bytes long.
 Data: <Pu &#179;P           > 50 75 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000150B3E75950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000150B3E76970, 16 bytes long.
 Data: <(  &#179;P           > 28 1F E6 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000150B3E70740, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000150B3E76A60, 16 bytes long.
 Data: <   &#179;P           > 00 1F E6 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000150B3E76EC0, 16 bytes long.
 Data: <&#216;  &#179;P           > D8 1E E6 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000150B3E77190, 16 bytes long.
 Data: <&#176;  &#179;P           > B0 1E E6 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000150B3E76880, 16 bytes long.
 Data: <   &#179;P           > 88 1E E6 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000150B3E76740, 16 bytes long.
 Data: <`  &#179;P           > 60 1E E6 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000150B3E76DD0, 16 bytes long.
 Data: <8  &#179;P           > 38 1E E6 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000150B3E70380, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000150B3E76560, 16 bytes long.
 Data: <   &#179;P           > 10 1E E6 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000150B3E61E10, 320 bytes long.
 Data: <`e &#179;P      &#179;P   > 60 65 E7 B3 50 01 00 00 80 03 E7 B3 50 01 00 00 
{280} normal block at 0x00000150B3E76920, 16 bytes long.
 Data: <0u &#179;P           > 30 75 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000150B3E767E0, 16 bytes long.
 Data: < u &#179;P           > 08 75 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000150B3E70AA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000150B3E76830, 16 bytes long.
 Data: < t &#179;P           > E0 74 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000150B3E704A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000150B3E76B50, 16 bytes long.
 Data: <(t &#179;P           > 28 74 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000150B3E76510, 16 bytes long.
 Data: < t &#179;P           > 00 74 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000150B3E76790, 16 bytes long.
 Data: <&#216;s &#179;P           > D8 73 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000150B3E769C0, 16 bytes long.
 Data: <&#176;s &#179;P           > B0 73 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000150B3E76E70, 16 bytes long.
 Data: < s &#179;P           > 88 73 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000150B3E76D80, 16 bytes long.
 Data: <`s &#179;P           > 60 73 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000150B3E77280, 16 bytes long.
 Data: <pX &#179;P           > 70 58 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000150B3E75870, 40 bytes long.
 Data: < r &#179;P   &#208;\ &#179;P   > 80 72 E7 B3 50 01 00 00 D0 5C E7 B3 50 01 00 00 
{266} normal block at 0x00000150B3E76E20, 16 bytes long.
 Data: <@s &#179;P           > 40 73 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000150B3E76D30, 16 bytes long.
 Data: < s &#179;P           > 18 73 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000150B3E70440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000150B3E770F0, 16 bytes long.
 Data: < r &#179;P           > F0 72 E7 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000150B3E772F0, 992 bytes long.
 Data: < p &#179;P   @  &#179;P   > F0 70 E7 B3 50 01 00 00 40 04 E7 B3 50 01 00 00 
{98} normal block at 0x00000150B3E70680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000150B3E6E0D0, 16 bytes long.
 Data: < &#220; &#179;P           > 10 DC E5 B3 50 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000150B3E5DC10, 40 bytes long.
 Data: <&#208;  &#179;P      &#179;P   > D0 E0 E6 B3 50 01 00 00 80 06 E7 B3 50 01 00 00 
{73} normal block at 0x00000150B3E6E4E0, 16 bytes long.
 Data: <   &#198;            > 80 EA 1B C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000150B3E6E350, 16 bytes long.
 Data: <@  &#198;            > 40 E9 1B C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000150B3E6DC70, 16 bytes long.
 Data: < W &#198;            > F8 57 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000150B3E6E030, 16 bytes long.
 Data: <&#216;W &#198;            > D8 57 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000150B3E6E850, 16 bytes long.
 Data: <P  &#198;            > 50 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000150B3E6DF90, 16 bytes long.
 Data: <0  &#198;            > 30 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000150B3E6E300, 16 bytes long.
 Data: <   &#198;            > E0 02 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000150B3E6E440, 16 bytes long.
 Data: <   &#198;            > 10 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000150B3E6DF40, 16 bytes long.
 Data: <p  &#198;            > 70 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000150B3E6DEA0, 16 bytes long.
 Data: < &#192; &#198;            > 18 C0 16 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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