Task 38642666

Name cdk8_A26_A32_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND6516_3
Workunit 31576125
Created 6 May 2026, 18:01:52 UTC
Sent 6 May 2026, 18:02:01 UTC
Report deadline 11 May 2026, 18:02:01 UTC
Received 7 May 2026, 3:13:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 185928
Run time 5 hours 7 min 31 sec
CPU time 5 hours 7 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,782.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 987.95 MB
Peak swap size 13.37 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:13:49 (44840): wrapper (7.9.26016): starting
15:13:49 (44840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
15:13:50 (44840): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:13:50 (44840): 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 'G:\BoincData\slots\17\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 'G:\BoincData\slots\17\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
20:15:25 (44840): C:/Windows/system32/cmd.exe exited; CPU time 18451.859375
20:15:25 (44840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 345737377 bytes.
Dumping objects ->
{3835570} normal block at 0x000001F338FD16B0, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835559} normal block at 0x000001F339170020, 32 bytes long.
 Data: <HOME=G:\BoincDat> 48 4F 4D 45 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835548} normal block at 0x000001F3391704A0, 32 bytes long.
 Data: <TMP=G:\BoincData> 54 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835537} normal block at 0x000001F33916FC60, 32 bytes long.
 Data: <TEMP=G:\BoincDat> 54 45 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835526} normal block at 0x000001F339170860, 32 bytes long.
 Data: <TMPDIR=G:\BoincD> 54 4D 50 44 49 52 3D 47 3A 5C 42 6F 69 6E 63 44 
{3835495} normal block at 0x000001F338FD1020, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
..\api\boinc_api.cpp(309) : {3835482} normal block at 0x000001F33734F0B0, 8 bytes long.
 Data: <  &#145;7&#243;   > 00 00 91 37 F3 01 00 00 
{3833959} normal block at 0x000001F33734F970, 8 bytes long.
 Data: <&#176; 37&#243;   > B0 7F 33 37 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F337343870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F3373385B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001F33734F9C0, 16 bytes long.
 Data: <&#232;&#254;47&#243;           > E8 FE 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F33734F510, 16 bytes long.
 Data: <&#192;&#254;47&#243;           > C0 FE 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F337349B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001F33734F4C0, 16 bytes long.
 Data: < &#254;47&#243;           > 98 FE 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F33734F470, 16 bytes long.
 Data: <p&#254;47&#243;           > 70 FE 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F33734EED0, 16 bytes long.
 Data: <H&#254;47&#243;           > 48 FE 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F33734F5B0, 16 bytes long.
 Data: < &#254;47&#243;           > 20 FE 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F33734B360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001F33734F330, 16 bytes long.
 Data: < &#184;37&#243;           > 18 B8 33 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F3373494F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001F33734F2E0, 16 bytes long.
 Data: <&#240;&#183;37&#243;           > F0 B7 33 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F33734F920, 16 bytes long.
 Data: <&#200;&#183;37&#243;           > C8 B7 33 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F33734EDE0, 16 bytes long.
 Data: <&#160;&#183;37&#243;           > A0 B7 33 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F33734F380, 16 bytes long.
 Data: <x&#183;37&#243;           > 78 B7 33 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F33734ECF0, 16 bytes long.
 Data: <P&#183;37&#243;           > 50 B7 33 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F33734F240, 16 bytes long.
 Data: <(&#183;37&#243;           > 28 B7 33 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F337349490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001F33734F060, 16 bytes long.
 Data: < &#183;37&#243;           > 00 B7 33 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F33733B700, 320 bytes long.
 Data: <`&#240;47&#243;    &#148;47&#243;   > 60 F0 34 37 F3 01 00 00 90 94 34 37 F3 01 00 00 
{275} normal block at 0x000001F33734F560, 16 bytes long.
 Data: < &#254;47&#243;           > 00 FE 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F33734F1A0, 16 bytes long.
 Data: <&#216;&#253;47&#243;           > D8 FD 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F337349430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001F33734ED40, 16 bytes long.
 Data: <&#176;&#253;47&#243;           > B0 FD 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F3373493D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001F33734F8D0, 16 bytes long.
 Data: <&#248;&#252;47&#243;           > F8 FC 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F33734F880, 16 bytes long.
 Data: <&#208;&#252;47&#243;           > D0 FC 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F33734EE80, 16 bytes long.
 Data: <&#168;&#252;47&#243;           > A8 FC 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F33734EE30, 16 bytes long.
 Data: < &#252;47&#243;           > 80 FC 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F33734EC00, 16 bytes long.
 Data: <X&#252;47&#243;           > 58 FC 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F33734F3D0, 16 bytes long.
 Data: <0&#252;47&#243;           > 30 FC 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F33734EC50, 16 bytes long.
 Data: <P&#176;47&#243;           > 50 B0 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F33734B050, 40 bytes long.
 Data: <P&#236;47&#243;     &#253;8&#243;   > 50 EC 34 37 F3 01 00 00 20 10 FD 38 F3 01 00 00 
{261} normal block at 0x000001F33734F100, 16 bytes long.
 Data: < &#252;47&#243;           > 10 FC 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F33734F830, 16 bytes long.
 Data: <&#232;&#251;47&#243;           > E8 FB 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F337349AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001F33734F290, 16 bytes long.
 Data: <&#192;&#251;47&#243;           > C0 FB 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F33734FBC0, 992 bytes long.
 Data: < &#242;47&#243;   &#240;&#154;47&#243;   > 90 F2 34 37 F3 01 00 00 F0 9A 34 37 F3 01 00 00 
{93} normal block at 0x000001F337349610, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001F33733CB10, 16 bytes long.
 Data: < &#178;47&#243;           > 80 B2 34 37 F3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F33734B280, 40 bytes long.
 Data: < &#203;37&#243;    &#150;47&#243;   > 10 CB 33 37 F3 01 00 00 10 96 34 37 F3 01 00 00 
{70} normal block at 0x000001F33733BF30, 16 bytes long.
 Data: < &#234;&#182;&#179;&#246;           > 80 EA B6 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F33733BEE0, 16 bytes long.
 Data: <@&#233;&#182;&#179;&#246;           > 40 E9 B6 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F33733C200, 16 bytes long.
 Data: <&#248;W&#179;&#179;&#246;           > F8 57 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F33733C480, 16 bytes long.
 Data: <&#216;W&#179;&#179;&#246;           > D8 57 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F33733BDA0, 16 bytes long.
 Data: <P &#179;&#179;&#246;           > 50 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F33733CCF0, 16 bytes long.
 Data: <0 &#179;&#179;&#246;           > 30 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F33733C980, 16 bytes long.
 Data: <&#224; &#179;&#179;&#246;           > E0 02 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F33733C520, 16 bytes long.
 Data: <  &#179;&#179;&#246;           > 10 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F33733BFD0, 16 bytes long.
 Data: <p &#179;&#179;&#246;           > 70 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F33733C8E0, 16 bytes long.
 Data: < &#192;&#177;&#179;&#246;           > 18 C0 B1 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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