Task 38642622

Name cdk8_A13_A01_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND1016_0
Workunit 31589308
Created 6 May 2026, 17:15:31 UTC
Sent 6 May 2026, 17:15:32 UTC
Report deadline 11 May 2026, 17:15:32 UTC
Received 7 May 2026, 8:22:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617005
Run time 14 hours 58 min 55 sec
CPU time 14 hours 17 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,205.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 898.63 MB
Peak swap size 2.59 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:19:28 (17756): wrapper (7.9.26016): starting
20:19:28 (17756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A01_0.pdb
QB_A13_A01_0.xml
QB_A13_A01.inpcrd
QB_A13_A01_input.yaml
QB_A13_A01.pdb
QB_A13_A01.prmtop
QB_A13_A01_sys.xml
run.bat
run.sh
20:19:34 (17756): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:19:34 (17756): 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\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 'D:\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
11:16:26 (17756): C:/Windows/system32/cmd.exe exited; CPU time 51450.312500
11:16:26 (17756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 736011901 bytes.
Dumping objects ->
{3835528} normal block at 0x000002437C9F0A70, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835517} normal block at 0x000002437CBAF1A0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835506} normal block at 0x000002437CBAF380, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835495} normal block at 0x000002437CBAF0E0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835484} normal block at 0x000002437CBAF200, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835453} normal block at 0x000002437C9F16B0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835442} normal block at 0x000002437B084010, 200 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) : {3835439} normal block at 0x000002437B08DA00, 8 bytes long.
 Data: <  &#251;zC   > 00 00 FB 7A 43 02 00 00 
{3834684} normal block at 0x000002437B084560, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002437B08D050, 8 bytes long.
 Data: <`^ {C   > 60 5E 07 7B 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002437B075780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002437B074EE0, 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 0x000002437B08D8C0, 16 bytes long.
 Data: <(~ {C           > 28 7E 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002437B08DE10, 16 bytes long.
 Data: < ~ {C           > 00 7E 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002437B089850, 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 0x000002437B08DD70, 16 bytes long.
 Data: <&#216;} {C           > D8 7D 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002437B08D1E0, 16 bytes long.
 Data: <&#176;} {C           > B0 7D 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002437B08D690, 16 bytes long.
 Data: < } {C           > 88 7D 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002437B08D820, 16 bytes long.
 Data: <`} {C           > 60 7D 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002437B088760, 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 0x000002437B08D4B0, 16 bytes long.
 Data: <xN {C           > 78 4E 07 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002437B0897F0, 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 0x000002437B08DCD0, 16 bytes long.
 Data: <PN {C           > 50 4E 07 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002437B08DB90, 16 bytes long.
 Data: <(N {C           > 28 4E 07 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002437B08D3C0, 16 bytes long.
 Data: < N {C           > 00 4E 07 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002437B08D7D0, 16 bytes long.
 Data: <&#216;M {C           > D8 4D 07 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002437B08D730, 16 bytes long.
 Data: <&#176;M {C           > B0 4D 07 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002437B08DC80, 16 bytes long.
 Data: < M {C           > 88 4D 07 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002437B089550, 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 0x000002437B08DDC0, 16 bytes long.
 Data: <`M {C           > 60 4D 07 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002437B074D60, 320 bytes long.
 Data: <&#192;&#221; {C   P&#149; {C   > C0 DD 08 7B 43 02 00 00 50 95 08 7B 43 02 00 00 
{270} normal block at 0x000002437B08D190, 16 bytes long.
 Data: <@} {C           > 40 7D 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002437B08D460, 16 bytes long.
 Data: < } {C           > 18 7D 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002437B0894F0, 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 0x000002437B08D140, 16 bytes long.
 Data: <&#240;| {C           > F0 7C 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002437B088F50, 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 0x000002437B08DD20, 16 bytes long.
 Data: <8| {C           > 38 7C 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002437B08D0A0, 16 bytes long.
 Data: < | {C           > 10 7C 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002437B08DC30, 16 bytes long.
 Data: <&#232;{ {C           > E8 7B 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002437B08DAA0, 16 bytes long.
 Data: <&#192;{ {C           > C0 7B 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002437B08D410, 16 bytes long.
 Data: < { {C           > 98 7B 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002437B08D9B0, 16 bytes long.
 Data: <p{ {C           > 70 7B 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002437B08D640, 16 bytes long.
 Data: <&#160;&#140; {C           > A0 8C 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002437B088CA0, 40 bytes long.
 Data: <@&#214; {C   &#176; &#159;|C   > 40 D6 08 7B 43 02 00 00 B0 16 9F 7C 43 02 00 00 
{256} normal block at 0x000002437B08D870, 16 bytes long.
 Data: <P{ {C           > 50 7B 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002437B08D6E0, 16 bytes long.
 Data: <({ {C           > 28 7B 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002437B089730, 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 0x000002437B08D320, 16 bytes long.
 Data: < { {C           > 00 7B 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002437B087B00, 992 bytes long.
 Data: < &#211; {C   0&#151; {C   > 20 D3 08 7B 43 02 00 00 30 97 08 7B 43 02 00 00 
{88} normal block at 0x000002437B089C70, 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 0x000002437B07FEE0, 16 bytes long.
 Data: <p&#138; {C           > 70 8A 08 7B 43 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002437B088A70, 40 bytes long.
 Data: <&#224;&#254; {C   p&#156; {C   > E0 FE 07 7B 43 02 00 00 70 9C 08 7B 43 02 00 00 
{65} normal block at 0x000002437B07FF30, 16 bytes long.
 Data: <&#128;&#234;3&#226;&#246;           > 80 EA 33 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002437B07FD50, 16 bytes long.
 Data: <@&#233;3&#226;&#246;           > 40 E9 33 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002437B080B60, 16 bytes long.
 Data: <&#248;W0&#226;&#246;           > F8 57 30 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002437B07FE40, 16 bytes long.
 Data: <&#216;W0&#226;&#246;           > D8 57 30 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002437B080890, 16 bytes long.
 Data: <P 0&#226;&#246;           > 50 04 30 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002437B080840, 16 bytes long.
 Data: <0 0&#226;&#246;           > 30 04 30 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002437B080020, 16 bytes long.
 Data: <&#224; 0&#226;&#246;           > E0 02 30 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002437B0806B0, 16 bytes long.
 Data: <  0&#226;&#246;           > 10 04 30 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002437B080750, 16 bytes long.
 Data: <p 0&#226;&#246;           > 70 04 30 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002437B080480, 16 bytes long.
 Data: < &#192;.&#226;&#246;           > 18 C0 2E E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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