Task 38627369

Name cdk8_A24_A01_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND8191_0
Workunit 31577360
Created 24 Apr 2026, 11:48:05 UTC
Sent 24 Apr 2026, 12:08:22 UTC
Report deadline 29 Apr 2026, 12:08:22 UTC
Received 25 Apr 2026, 21:13:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 7 hours 23 min 8 sec
CPU time 7 hours 23 min 8 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 987.82 MB
Peak swap size 10.30 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:56:25 (41692): wrapper (7.9.26016): starting
22:56:25 (41692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A01_0.pdb
QB_A24_A01_0.xml
QB_A24_A01.inpcrd
QB_A24_A01_input.yaml
QB_A24_A01.pdb
QB_A24_A01.prmtop
QB_A24_A01_sys.xml
run.bat
run.sh
22:56:27 (41692): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:56:27 (41692): 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
06:08:56 (41692): C:/Windows/system32/cmd.exe exited; CPU time 26588.890625
06:08:56 (41692): 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: 457184537 bytes.
Dumping objects ->
{3835582} normal block at 0x0000020AF66C5820, 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 0x0000020AF870FCC0, 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 0x0000020AF8710F80, 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 0x0000020AF870FC00, 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 0x0000020AF8710A40, 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 0x0000020AF66C5C80, 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 0x0000020AF671C590, 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 0x0000020AF66BDED0, 8 bytes long.
 Data: <  c     > 00 00 63 F6 0A 02 00 00 
{3834771} normal block at 0x0000020AF671AED0, 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 0x0000020AF66BE8D0, 8 bytes long.
 Data: <&#192; ]     > C0 EA 5D F8 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020AF66B1BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020AF66B2D80, 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 0x0000020AF66C6B50, 16 bytes long.
 Data: <&#200;ul             > C8 75 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020AF66C6C90, 16 bytes long.
 Data: < ul             > A0 75 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020AF66C0CB0, 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 0x0000020AF66C6AB0, 16 bytes long.
 Data: <xul             > 78 75 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020AF66C6650, 16 bytes long.
 Data: <Pul             > 50 75 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020AF66C6600, 16 bytes long.
 Data: <(ul             > 28 75 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020AF66C6B00, 16 bytes long.
 Data: < ul             > 00 75 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020AF66C5CF0, 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 0x0000020AF66C6920, 16 bytes long.
 Data: <X k             > 58 1F 6B F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020AF66C0A70, 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 0x0000020AF66C6330, 16 bytes long.
 Data: <0 k             > 30 1F 6B F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020AF66C71E0, 16 bytes long.
 Data: <  k             > 08 1F 6B F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020AF66C62E0, 16 bytes long.
 Data: <  k             > E0 1E 6B F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020AF66C65B0, 16 bytes long.
 Data: <&#184; k             > B8 1E 6B F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020AF66C7230, 16 bytes long.
 Data: <  k             > 90 1E 6B F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020AF66C6470, 16 bytes long.
 Data: <h k             > 68 1E 6B F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020AF66C03B0, 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 0x0000020AF66C6BA0, 16 bytes long.
 Data: <@ k             > 40 1E 6B F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020AF66B1E40, 320 bytes long.
 Data: < kl     &#176; l     > A0 6B 6C F6 0A 02 00 00 B0 03 6C F6 0A 02 00 00 
{280} normal block at 0x0000020AF66C6FB0, 16 bytes long.
 Data: < tl             > E0 74 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020AF66C7190, 16 bytes long.
 Data: <&#184;tl             > B8 74 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020AF66C0770, 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 0x0000020AF66C6A60, 16 bytes long.
 Data: < tl             > 90 74 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020AF66BFF30, 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 0x0000020AF66C6F60, 16 bytes long.
 Data: <&#216;sl             > D8 73 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020AF66C6510, 16 bytes long.
 Data: <&#176;sl             > B0 73 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020AF66C6970, 16 bytes long.
 Data: < sl             > 88 73 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020AF66C6830, 16 bytes long.
 Data: <`sl             > 60 73 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020AF66C67E0, 16 bytes long.
 Data: <8sl             > 38 73 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020AF66C6BF0, 16 bytes long.
 Data: < sl             > 10 73 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020AF66C6E20, 16 bytes long.
 Data: < Xl             > 90 58 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020AF66C5890, 40 bytes long.
 Data: < nl      \l     > 20 6E 6C F6 0A 02 00 00 80 5C 6C F6 0A 02 00 00 
{266} normal block at 0x0000020AF66C6A10, 16 bytes long.
 Data: < rl             > F0 72 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020AF66C6790, 16 bytes long.
 Data: <&#200;rl             > C8 72 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020AF66BFE70, 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 0x0000020AF66C68D0, 16 bytes long.
 Data: < rl             > A0 72 6C F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020AF66C72A0, 992 bytes long.
 Data: <&#208;hl     p k     > D0 68 6C F6 0A 02 00 00 70 FE 6B F6 0A 02 00 00 
{98} normal block at 0x0000020AF66BFF90, 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 0x0000020AF66BDFC0, 16 bytes long.
 Data: < &#220;j             > 80 DC 6A F6 0A 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000020AF66ADC80, 40 bytes long.
 Data: <&#192;&#223;k       k     > C0 DF 6B F6 0A 02 00 00 90 FF 6B F6 0A 02 00 00 
{73} normal block at 0x0000020AF66BDE80, 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 0x0000020AF66BE380, 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 0x0000020AF66BDF70, 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 0x0000020AF66BE0B0, 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 0x0000020AF66BE330, 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 0x0000020AF66BE2E0, 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 0x0000020AF66BE3D0, 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 0x0000020AF66BE290, 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 0x0000020AF66BE5B0, 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 0x0000020AF66BE010, 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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