Task 38623015

Name p38_2_A14_A20_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND6261_0
Workunit 31573693
Created 21 Apr 2026, 3:48:01 UTC
Sent 21 Apr 2026, 3:48:08 UTC
Report deadline 26 Apr 2026, 3:48:08 UTC
Received 21 Apr 2026, 14:01:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 4 hours 41 min 36 sec
CPU time 4 hours 41 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.95 MB
Peak swap size 3.73 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:22:32 (4312): wrapper (7.9.26016): starting
11:22:32 (4312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
run.bat
run.sh
11:22:33 (4312): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:22:33 (4312): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
15:59:45 (4312): C:/Windows/system32/cmd.exe exited; CPU time 16896.843750
15:59:45 (4312): 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: 197881345 bytes.
Dumping objects ->
{3835241} normal block at 0x0000029B29AF1200, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x0000029B29AF1040, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x0000029B29AF1430, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x0000029B29AF12E0, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x0000029B29AF13C0, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x0000029B29B9C750, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x0000029B29B10870, 160 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) : {3835152} normal block at 0x0000029B280A70B0, 8 bytes long.
 Data: <   )&#155;   > 00 00 99 29 9B 02 00 00 
{3834548} normal block at 0x0000029B29B113D0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000029B280A6F20, 8 bytes long.
 Data: <&#176;j&#178;)&#155;   > B0 6A B2 29 9B 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000029B280B20C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029B280B3000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000029B280B31F0, 16 bytes long.
 Data: < E (&#155;           > 98 45 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029B280B3740, 16 bytes long.
 Data: <pE (&#155;           > 70 45 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029B280AC9D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000029B280B3C90, 16 bytes long.
 Data: <HE (&#155;           > 48 45 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029B280B3BA0, 16 bytes long.
 Data: < E (&#155;           > 20 45 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029B280B3BF0, 16 bytes long.
 Data: <&#248;D (&#155;           > F8 44 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029B280B3C40, 16 bytes long.
 Data: <&#208;D (&#155;           > D0 44 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029B280ADD90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000029B280B36A0, 16 bytes long.
 Data: < / (&#155;           > 98 2F 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029B280AC7F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000029B280B31A0, 16 bytes long.
 Data: <p/ (&#155;           > 70 2F 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029B280B3A60, 16 bytes long.
 Data: <H/ (&#155;           > 48 2F 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029B280B3150, 16 bytes long.
 Data: < / (&#155;           > 20 2F 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029B280B3830, 16 bytes long.
 Data: <&#248;. (&#155;           > F8 2E 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029B280B3650, 16 bytes long.
 Data: <&#208;. (&#155;           > D0 2E 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029B280B3D80, 16 bytes long.
 Data: <&#168;. (&#155;           > A8 2E 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029B280AC2B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000029B280B37E0, 16 bytes long.
 Data: < . (&#155;           > 80 2E 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029B280B2E80, 320 bytes long.
 Data: <&#224;7 (&#155;   &#176;&#194; (&#155;   > E0 37 0B 28 9B 02 00 00 B0 C2 0A 28 9B 02 00 00 
{271} normal block at 0x0000029B280B3880, 16 bytes long.
 Data: <&#176;D (&#155;           > B0 44 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029B280B3380, 16 bytes long.
 Data: < D (&#155;           > 88 44 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029B280AC370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000029B280B3560, 16 bytes long.
 Data: <`D (&#155;           > 60 44 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029B280ABEF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000029B280B3A10, 16 bytes long.
 Data: <&#168;C (&#155;           > A8 43 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029B280B3B50, 16 bytes long.
 Data: < C (&#155;           > 80 43 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029B280B39C0, 16 bytes long.
 Data: <XC (&#155;           > 58 43 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029B280B3420, 16 bytes long.
 Data: <0C (&#155;           > 30 43 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029B280B3600, 16 bytes long.
 Data: < C (&#155;           > 08 43 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029B280B36F0, 16 bytes long.
 Data: <&#224;B (&#155;           > E0 42 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029B280B3330, 16 bytes long.
 Data: <@&#220; (&#155;           > 40 DC 0A 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029B280ADC40, 40 bytes long.
 Data: <03 (&#155;   P&#199;&#185;)&#155;   > 30 33 0B 28 9B 02 00 00 50 C7 B9 29 9B 02 00 00 
{257} normal block at 0x0000029B280B3F10, 16 bytes long.
 Data: <&#192;B (&#155;           > C0 42 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029B280B3E70, 16 bytes long.
 Data: < B (&#155;           > 98 42 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029B280AC970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000029B280B3290, 16 bytes long.
 Data: <pB (&#155;           > 70 42 0B 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029B280B4270, 992 bytes long.
 Data: < 2 (&#155;   p&#201; (&#155;   > 90 32 0B 28 9B 02 00 00 70 C9 0A 28 9B 02 00 00 
{89} normal block at 0x0000029B280AC5B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000029B280A7A60, 16 bytes long.
 Data: < &#221; (&#155;           > 20 DD 0A 28 9B 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000029B280ADD20, 40 bytes long.
 Data: <`z (&#155;   &#176;&#197; (&#155;   > 60 7A 0A 28 9B 02 00 00 B0 C5 0A 28 9B 02 00 00 
{66} normal block at 0x0000029B280A6DE0, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029B280A7420, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029B280A7970, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029B280A7920, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029B280A7BF0, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029B280A73D0, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029B280A7380, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029B280A7150, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029B280A72E0, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029B280A78D0, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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