Task 38623875

Name p38_2_A27_A26_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND3945_1
Workunit 31574188
Created 22 Apr 2026, 2:45:09 UTC
Sent 22 Apr 2026, 2:45:14 UTC
Report deadline 27 Apr 2026, 2:45:14 UTC
Received 22 Apr 2026, 5:28:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 2 hours 39 min 49 sec
CPU time 2 hours 16 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 772.08 MB
Peak swap size 10.25 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:46:58 (19928): wrapper (7.9.26016): starting
11:46:58 (19928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
11:46:59 (19928): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:46:59 (19928): 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
14:26:00 (19928): C:/Windows/system32/cmd.exe exited; CPU time 8196.140625
14:26:00 (19928): 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: 154628417 bytes.
Dumping objects ->
{3835548} normal block at 0x0000016DC4038D70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x0000016DC4039390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000016DC1EF5420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835515} normal block at 0x0000016DC1EF52D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x0000016DC1EF53B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835473} normal block at 0x0000016DC4044D40, 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) : {3835460} normal block at 0x0000016DC1EEE0F0, 8 bytes long.
 Data: <  V&#194;m   > 00 00 56 C2 6D 01 00 00 
{3834057} normal block at 0x0000016DC1EEE230, 8 bytes long.
 Data: < z &#196;m   > 00 7A 03 C4 6D 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016DC1EE15A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016DC1EE2010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000016DC1EF69A0, 16 bytes long.
 Data: <&#216;m &#193;m           > D8 6D EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016DC1EF60E0, 16 bytes long.
 Data: <&#176;m &#193;m           > B0 6D EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016DC1EF0F90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000016DC1EF5B90, 16 bytes long.
 Data: < m &#193;m           > 88 6D EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016DC1EF6540, 16 bytes long.
 Data: <`m &#193;m           > 60 6D EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016DC1EF67C0, 16 bytes long.
 Data: <8m &#193;m           > 38 6D EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016DC1EF6590, 16 bytes long.
 Data: < m &#193;m           > 10 6D EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016DC1EF55E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000016DC1EF63B0, 16 bytes long.
 Data: <   &#193;m           > E8 F3 ED C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016DC1EF1230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000016DC1EF65E0, 16 bytes long.
 Data: <&#192;  &#193;m           > C0 F3 ED C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016DC1EF5FF0, 16 bytes long.
 Data: <   &#193;m           > 98 F3 ED C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016DC1EF5B40, 16 bytes long.
 Data: <p  &#193;m           > 70 F3 ED C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016DC1EF6950, 16 bytes long.
 Data: <H  &#193;m           > 48 F3 ED C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016DC1EF6220, 16 bytes long.
 Data: <   &#193;m           > 20 F3 ED C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016DC1EF64A0, 16 bytes long.
 Data: <   &#193;m           > F8 F2 ED C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016DC1EF16B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000016DC1EF5F50, 16 bytes long.
 Data: <&#208;  &#193;m           > D0 F2 ED C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016DC1EDF2D0, 320 bytes long.
 Data: <P_ &#193;m   &#176;  &#193;m   > 50 5F EF C1 6D 01 00 00 B0 16 EF C1 6D 01 00 00 
{276} normal block at 0x0000016DC1EF6360, 16 bytes long.
 Data: < l &#193;m           > F0 6C EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016DC1EF6720, 16 bytes long.
 Data: <&#200;l &#193;m           > C8 6C EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016DC1EF0E70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000016DC1EF6450, 16 bytes long.
 Data: < l &#193;m           > A0 6C EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016DC1EF1950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000016DC1EF5F00, 16 bytes long.
 Data: < k &#193;m           > E8 6B EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016DC1EF6770, 16 bytes long.
 Data: <&#192;k &#193;m           > C0 6B EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016DC1EF5EB0, 16 bytes long.
 Data: < k &#193;m           > 98 6B EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016DC1EF5C30, 16 bytes long.
 Data: <pk &#193;m           > 70 6B EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016DC1EF5AF0, 16 bytes long.
 Data: <Hk &#193;m           > 48 6B EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016DC1EF6400, 16 bytes long.
 Data: < k &#193;m           > 20 6B EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016DC1EF5E10, 16 bytes long.
 Data: < T &#193;m           > 90 54 EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016DC1EF5490, 40 bytes long.
 Data: < ^ &#193;m   @M &#196;m   > 10 5E EF C1 6D 01 00 00 40 4D 04 C4 6D 01 00 00 
{262} normal block at 0x0000016DC1EF6A40, 16 bytes long.
 Data: < k &#193;m           > 00 6B EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016DC1EF6310, 16 bytes long.
 Data: <&#216;j &#193;m           > D8 6A EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016DC1EF1AD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000016DC1EF6630, 16 bytes long.
 Data: <&#176;j &#193;m           > B0 6A EF C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016DC1EF6AB0, 992 bytes long.
 Data: <0f &#193;m   &#208;  &#193;m   > 30 66 EF C1 6D 01 00 00 D0 1A EF C1 6D 01 00 00 
{94} normal block at 0x0000016DC1EF1A70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000016DC1EEE1E0, 16 bytes long.
 Data: < &#212; &#193;m           > 80 D4 ED C1 6D 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016DC1EDD480, 40 bytes long.
 Data: <   &#193;m   p  &#193;m   > E0 E1 EE C1 6D 01 00 00 70 1A EF C1 6D 01 00 00 
{69} normal block at 0x0000016DC1EED9C0, 16 bytes long.
 Data: <   &#206;            > 80 EA FA CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016DC1EED510, 16 bytes long.
 Data: <@  &#206;            > 40 E9 FA CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016DC1EED4C0, 16 bytes long.
 Data: < W &#206;            > F8 57 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016DC1EEDFB0, 16 bytes long.
 Data: <&#216;W &#206;            > D8 57 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016DC1EED3D0, 16 bytes long.
 Data: <P  &#206;            > 50 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016DC1EED970, 16 bytes long.
 Data: <0  &#206;            > 30 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016DC1EED6F0, 16 bytes long.
 Data: <   &#206;            > E0 02 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016DC1EED920, 16 bytes long.
 Data: <   &#206;            > 10 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016DC1EED470, 16 bytes long.
 Data: <p  &#206;            > 70 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016DC1EEDA60, 16 bytes long.
 Data: < &#192; &#206;            > 18 C0 F5 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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