Task 38623155

Name p38_2_A30_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND2068_0
Workunit 31573811
Created 21 Apr 2026, 6:44:49 UTC
Sent 21 Apr 2026, 6:44:58 UTC
Report deadline 26 Apr 2026, 6:44:58 UTC
Received 21 Apr 2026, 18:14:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 4 hours 23 min 43 sec
CPU time 4 hours 11 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.14 MB
Peak swap size 9.87 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:52:43 (15048): wrapper (7.9.26016): starting
22:52:43 (15048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
22:52:44 (15048): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:52:44 (15048): 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\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 'D:\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
03:12:01 (15048): C:/Windows/system32/cmd.exe exited; CPU time 15069.015625
03:12:01 (15048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 244091073 bytes.
Dumping objects ->
{3835582} normal block at 0x0000015BD2FD5790, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x0000015BD51376A0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x0000015BD5137640, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x0000015BD51373A0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x0000015BD51375E0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x0000015BD2FD5E20, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x0000015BD303A6B0, 140 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) : {3835493} normal block at 0x0000015BD2FCDC20, 8 bytes long.
 Data: <  F&#211;[   > 00 00 46 D3 5B 01 00 00 
{3834771} normal block at 0x0000015BD303A780, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x0000015BD2FCE4E0, 8 bytes long.
 Data: <&#176;  &#210;[   > B0 E0 FB D2 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000015BD2FC1040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000015BD2FC2330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000015BD2FD6600, 16 bytes long.
 Data: < v &#210;[           > 18 76 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000015BD2FD63D0, 16 bytes long.
 Data: < u &#210;[           > F0 75 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015BD2FD0320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000015BD2FD6380, 16 bytes long.
 Data: <&#200;u &#210;[           > C8 75 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015BD2FD7280, 16 bytes long.
 Data: < u &#210;[           > A0 75 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015BD2FD68D0, 16 bytes long.
 Data: <xu &#210;[           > 78 75 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015BD2FD6470, 16 bytes long.
 Data: <Pu &#210;[           > 50 75 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015BD2FD5A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000015BD2FD71E0, 16 bytes long.
 Data: <(  &#210;[           > 28 1F FC D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015BD2FD01A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000015BD2FD6830, 16 bytes long.
 Data: <   &#210;[           > 00 1F FC D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015BD2FD7190, 16 bytes long.
 Data: <&#216;  &#210;[           > D8 1E FC D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015BD2FD7140, 16 bytes long.
 Data: <&#176;  &#210;[           > B0 1E FC D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015BD2FD70F0, 16 bytes long.
 Data: <   &#210;[           > 88 1E FC D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015BD2FD6C40, 16 bytes long.
 Data: <`  &#210;[           > 60 1E FC D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015BD2FD70A0, 16 bytes long.
 Data: <8  &#210;[           > 38 1E FC D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015BD2FD0A40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000015BD2FD66A0, 16 bytes long.
 Data: <   &#210;[           > 10 1E FC D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015BD2FC1E10, 320 bytes long.
 Data: < f &#210;[   @  &#210;[   > A0 66 FD D2 5B 01 00 00 40 0A FD D2 5B 01 00 00 
{280} normal block at 0x0000015BD2FD7050, 16 bytes long.
 Data: <0u &#210;[           > 30 75 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015BD2FD6A10, 16 bytes long.
 Data: < u &#210;[           > 08 75 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015BD2FD0860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000015BD2FD67E0, 16 bytes long.
 Data: < t &#210;[           > E0 74 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015BD2FD07A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000015BD2FD7000, 16 bytes long.
 Data: <(t &#210;[           > 28 74 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015BD2FD6420, 16 bytes long.
 Data: < t &#210;[           > 00 74 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015BD2FD7230, 16 bytes long.
 Data: <&#216;s &#210;[           > D8 73 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015BD2FD6FB0, 16 bytes long.
 Data: <&#176;s &#210;[           > B0 73 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015BD2FD6740, 16 bytes long.
 Data: < s &#210;[           > 88 73 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015BD2FD6D80, 16 bytes long.
 Data: <`s &#210;[           > 60 73 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015BD2FD6EC0, 16 bytes long.
 Data: < X &#210;[           > E0 58 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015BD2FD58E0, 40 bytes long.
 Data: <&#192;n &#210;[    ^ &#210;[   > C0 6E FD D2 5B 01 00 00 20 5E FD D2 5B 01 00 00 
{266} normal block at 0x0000015BD2FD6A60, 16 bytes long.
 Data: <@s &#210;[           > 40 73 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015BD2FD65B0, 16 bytes long.
 Data: < s &#210;[           > 18 73 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015BD2FD0260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000015BD2FD6F10, 16 bytes long.
 Data: < r &#210;[           > F0 72 FD D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015BD2FD72F0, 992 bytes long.
 Data: < o &#210;[   `  &#210;[   > 10 6F FD D2 5B 01 00 00 60 02 FD D2 5B 01 00 00 
{98} normal block at 0x0000015BD2FCFDE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000015BD2FCE7B0, 16 bytes long.
 Data: < &#220; &#210;[           > 10 DC FB D2 5B 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000015BD2FBDC10, 40 bytes long.
 Data: <&#176;  &#210;[      &#210;[   > B0 E7 FC D2 5B 01 00 00 E0 FD FC D2 5B 01 00 00 
{73} normal block at 0x0000015BD2FCE080, 16 bytes long.
 Data: <                > 80 EA 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015BD2FCE8A0, 16 bytes long.
 Data: <@               > 40 E9 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015BD2FCE760, 16 bytes long.
 Data: < W              > F8 57 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015BD2FCE210, 16 bytes long.
 Data: <&#216;W              > D8 57 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015BD2FCE530, 16 bytes long.
 Data: <P               > 50 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015BD2FCDD60, 16 bytes long.
 Data: <0               > 30 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015BD2FCE670, 16 bytes long.
 Data: <                > E0 02 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015BD2FCDB80, 16 bytes long.
 Data: <                > 10 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015BD2FCDB30, 16 bytes long.
 Data: <p               > 70 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015BD2FCE620, 16 bytes long.
 Data: < &#192;              > 18 C0 19 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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