Task 38625032

Name cdk8_A29_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND7736_0
Workunit 31575352
Created 23 Apr 2026, 8:58:35 UTC
Sent 23 Apr 2026, 8:58:38 UTC
Report deadline 28 Apr 2026, 8:58:38 UTC
Received 23 Apr 2026, 20:32:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 5 hours 36 min 49 sec
CPU time 5 hours 31 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 990.38 MB
Peak swap size 19.58 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:56:30 (16884): wrapper (7.9.26016): starting
16:56:30 (16884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A30_0.pdb
QB_A29_A30_0.xml
QB_A29_A30.inpcrd
QB_A29_A30_input.yaml
QB_A29_A30.pdb
QB_A29_A30.prmtop
QB_A29_A30_sys.xml
run.bat
run.sh
16:56:32 (16884): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:56:32 (16884): 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\0\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\0\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
22:32:34 (16884): C:/Windows/system32/cmd.exe exited; CPU time 19913.562500
22:32:34 (16884): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 389800061 bytes.
Dumping objects ->
{3835240} normal block at 0x000001F6D849DFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001F6D849D5E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001F6D6705F80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000001F6D6705F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001F6D6705EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000001F6D84ECBD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835152} normal block at 0x000001F6D66FDE90, 8 bytes long.
 Data: <  l&#214;&#246;   > 00 00 6C D6 F6 01 00 00 
{3833949} normal block at 0x000001F6D66FDEE0, 8 bytes long.
 Data: <&#224;&#213;n&#214;&#246;   > E0 D5 6E D6 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F6D66F24C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F6D66F18A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001F6D6706FE0, 16 bytes long.
 Data: <&#168;up&#214;&#246;           > A8 75 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F6D6706360, 16 bytes long.
 Data: < up&#214;&#246;           > 80 75 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F6D67016C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001F6D6706D10, 16 bytes long.
 Data: <Xup&#214;&#246;           > 58 75 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F6D6706C70, 16 bytes long.
 Data: <0up&#214;&#246;           > 30 75 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F6D67065E0, 16 bytes long.
 Data: < up&#214;&#246;           > 08 75 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F6D67066D0, 16 bytes long.
 Data: <&#224;tp&#214;&#246;           > E0 74 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F6D6705AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001F6D6706310, 16 bytes long.
 Data: <( o&#214;&#246;           > 28 00 6F D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F6D6701C00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001F6D67069A0, 16 bytes long.
 Data: <  o&#214;&#246;           > 00 00 6F D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F6D6707080, 16 bytes long.
 Data: <&#216;&#255;n&#214;&#246;           > D8 FF 6E D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F6D6706C20, 16 bytes long.
 Data: <&#176;&#255;n&#214;&#246;           > B0 FF 6E D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F6D67070D0, 16 bytes long.
 Data: < &#255;n&#214;&#246;           > 88 FF 6E D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F6D6706680, 16 bytes long.
 Data: <`&#255;n&#214;&#246;           > 60 FF 6E D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F6D6706F90, 16 bytes long.
 Data: <8&#255;n&#214;&#246;           > 38 FF 6E D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F6D6701BA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001F6D6706F40, 16 bytes long.
 Data: < &#255;n&#214;&#246;           > 10 FF 6E D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F6D66EFF10, 320 bytes long.
 Data: <@op&#214;&#246;   &#160; p&#214;&#246;   > 40 6F 70 D6 F6 01 00 00 A0 1B 70 D6 F6 01 00 00 
{270} normal block at 0x000001F6D6706E50, 16 bytes long.
 Data: <&#192;tp&#214;&#246;           > C0 74 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F6D67062C0, 16 bytes long.
 Data: < tp&#214;&#246;           > 98 74 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F6D6702380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001F6D6706E00, 16 bytes long.
 Data: <ptp&#214;&#246;           > 70 74 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F6D6701B40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001F6D6706A40, 16 bytes long.
 Data: <&#184;sp&#214;&#246;           > B8 73 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F6D6706DB0, 16 bytes long.
 Data: < sp&#214;&#246;           > 90 73 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F6D6706CC0, 16 bytes long.
 Data: <hsp&#214;&#246;           > 68 73 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F6D6706630, 16 bytes long.
 Data: <@sp&#214;&#246;           > 40 73 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F6D6706EF0, 16 bytes long.
 Data: < sp&#214;&#246;           > 18 73 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F6D6706BD0, 16 bytes long.
 Data: <&#240;rp&#214;&#246;           > F0 72 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F6D6706450, 16 bytes long.
 Data: <&#208;Yp&#214;&#246;           > D0 59 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F6D67059D0, 40 bytes long.
 Data: <Pdp&#214;&#246;   &#208;&#203;N&#216;&#246;   > 50 64 70 D6 F6 01 00 00 D0 CB 4E D8 F6 01 00 00 
{256} normal block at 0x000001F6D6706B80, 16 bytes long.
 Data: <&#208;rp&#214;&#246;           > D0 72 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F6D67071C0, 16 bytes long.
 Data: <&#168;rp&#214;&#246;           > A8 72 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F6D67015A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001F6D6706D60, 16 bytes long.
 Data: < rp&#214;&#246;           > 80 72 70 D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F6D6707280, 992 bytes long.
 Data: <`mp&#214;&#246;   &#160; p&#214;&#246;   > 60 6D 70 D6 F6 01 00 00 A0 15 70 D6 F6 01 00 00 
{88} normal block at 0x000001F6D67017E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001F6D66FE0C0, 16 bytes long.
 Data: < &#226;n&#214;&#246;           > 00 E2 6E D6 F6 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F6D66EE200, 40 bytes long.
 Data: <&#192;&#224;o&#214;&#246;   &#224; p&#214;&#246;   > C0 E0 6F D6 F6 01 00 00 E0 17 70 D6 F6 01 00 00 
{65} normal block at 0x000001F6D66FE020, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F6D66FE390, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F6D66FE070, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F6D66FEA20, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F6D66FDBC0, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F6D66FDD00, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F6D66FE2A0, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F6D66FDE40, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F6D66FDDA0, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F6D66FE890, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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