Task 38627203

Name cdk8_A05_A23_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND7690_0
Workunit 31577209
Created 24 Apr 2026, 11:34:31 UTC
Sent 24 Apr 2026, 11:36:23 UTC
Report deadline 29 Apr 2026, 11:36:23 UTC
Received 25 Apr 2026, 13:14:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 5 hours 12 min 29 sec
CPU time 4 hours 44 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 961.07 MB
Peak swap size 5.82 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:01:10 (392): wrapper (7.9.26016): starting
04:01:10 (392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A23_0.pdb
QB_A05_A23_0.xml
QB_A05_A23.inpcrd
QB_A05_A23_input.yaml
QB_A05_A23.pdb
QB_A05_A23.prmtop
QB_A05_A23_sys.xml
run.bat
run.sh
04:01:11 (392): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:01:11 (392): 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
09:14:22 (392): C:/Windows/system32/cmd.exe exited; CPU time 17076.515625
09:14:22 (392): 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: 359634035 bytes.
Dumping objects ->
{3835560} normal block at 0x000001AC21465500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000001AC21465180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835538} normal block at 0x000001AC21465570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835527} normal block at 0x000001AC214651F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x000001AC21465110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835485} normal block at 0x000001AC23037820, 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) : {3835472} normal block at 0x000001AC2145E1C0, 8 bytes long.
 Data: <  &#220;"&#172;   > 00 00 DC 22 AC 01 00 00 
{3833945} normal block at 0x000001AC2145D4A0, 8 bytes long.
 Data: < &#217;D!&#172;   > 10 D9 44 21 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001AC21451200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AC214528A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001AC21466970, 16 bytes long.
 Data: <HnF!&#172;           > 48 6E 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AC21466100, 16 bytes long.
 Data: < nF!&#172;           > 20 6E 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC21460340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001AC21466650, 16 bytes long.
 Data: <&#248;mF!&#172;           > F8 6D 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AC214665B0, 16 bytes long.
 Data: <&#208;mF!&#172;           > D0 6D 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC21465D90, 16 bytes long.
 Data: <&#168;mF!&#172;           > A8 6D 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AC21466790, 16 bytes long.
 Data: < mF!&#172;           > 80 6D 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC21464FC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001AC214666A0, 16 bytes long.
 Data: <h&#244;D!&#172;           > 68 F4 44 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AC214602E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001AC21466470, 16 bytes long.
 Data: <@&#244;D!&#172;           > 40 F4 44 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AC21466330, 16 bytes long.
 Data: < &#244;D!&#172;           > 18 F4 44 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AC21465D40, 16 bytes long.
 Data: <&#240;&#243;D!&#172;           > F0 F3 44 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AC214664C0, 16 bytes long.
 Data: <&#200;&#243;D!&#172;           > C8 F3 44 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC21466420, 16 bytes long.
 Data: <&#160;&#243;D!&#172;           > A0 F3 44 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AC21466740, 16 bytes long.
 Data: <x&#243;D!&#172;           > 78 F3 44 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC21460100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001AC21465F70, 16 bytes long.
 Data: <P&#243;D!&#172;           > 50 F3 44 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AC2144F350, 320 bytes long.
 Data: <p_F!&#172;     F!&#172;   > 70 5F 46 21 AC 01 00 00 00 01 46 21 AC 01 00 00 
{268} normal block at 0x000001AC214663D0, 16 bytes long.
 Data: <`mF!&#172;           > 60 6D 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AC21465F20, 16 bytes long.
 Data: <8mF!&#172;           > 38 6D 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC2145FF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001AC21465BB0, 16 bytes long.
 Data: < mF!&#172;           > 10 6D 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC21460040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001AC21466600, 16 bytes long.
 Data: <XlF!&#172;           > 58 6C 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC21465FC0, 16 bytes long.
 Data: <0lF!&#172;           > 30 6C 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AC21466880, 16 bytes long.
 Data: < lF!&#172;           > 08 6C 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC21466560, 16 bytes long.
 Data: <&#224;kF!&#172;           > E0 6B 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AC21465CA0, 16 bytes long.
 Data: <&#184;kF!&#172;           > B8 6B 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AC21466010, 16 bytes long.
 Data: < kF!&#172;           > 90 6B 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AC21466380, 16 bytes long.
 Data: <&#176;SF!&#172;           > B0 53 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AC214653B0, 40 bytes long.
 Data: < cF!&#172;    x #&#172;   > 80 63 46 21 AC 01 00 00 20 78 03 23 AC 01 00 00 
{254} normal block at 0x000001AC21465B60, 16 bytes long.
 Data: <pkF!&#172;           > 70 6B 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AC21466060, 16 bytes long.
 Data: <HkF!&#172;           > 48 6B 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AC21460280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001AC21465E80, 16 bytes long.
 Data: < kF!&#172;           > 20 6B 46 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001AC21466B20, 992 bytes long.
 Data: < ^F!&#172;     F!&#172;   > 80 5E 46 21 AC 01 00 00 80 02 46 21 AC 01 00 00 
{86} normal block at 0x000001AC21460580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001AC2145D900, 16 bytes long.
 Data: < &#200;D!&#172;           > 10 C8 44 21 AC 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001AC2144C810, 40 bytes long.
 Data: < &#217;E!&#172;     F!&#172;   > 00 D9 45 21 AC 01 00 00 80 05 46 21 AC 01 00 00 
{63} normal block at 0x000001AC2145D9F0, 16 bytes long.
 Data: < &#234;U&#132;&#247;           > 80 EA 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AC2145DEF0, 16 bytes long.
 Data: <@&#233;U&#132;&#247;           > 40 E9 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AC2145E3A0, 16 bytes long.
 Data: <&#248;WR&#132;&#247;           > F8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AC2145D4F0, 16 bytes long.
 Data: <&#216;WR&#132;&#247;           > D8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AC2145DBD0, 16 bytes long.
 Data: <P R&#132;&#247;           > 50 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AC2145DB80, 16 bytes long.
 Data: <0 R&#132;&#247;           > 30 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AC2145DA40, 16 bytes long.
 Data: <&#224; R&#132;&#247;           > E0 02 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AC2145E0D0, 16 bytes long.
 Data: <  R&#132;&#247;           > 10 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AC2145DCC0, 16 bytes long.
 Data: <p R&#132;&#247;           > 70 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AC2145D6D0, 16 bytes long.
 Data: < &#192;P&#132;&#247;           > 18 C0 50 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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