Task 38623154

Name	p38_2_A04_A15_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND1396_0
Workunit	31573810
Created	21 Apr 2026, 6:44:24 UTC
Sent	21 Apr 2026, 6:44:37 UTC
Report deadline	26 Apr 2026, 6:44:37 UTC
Received	21 Apr 2026, 13:48:21 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	609955
Run time	4 hours 39 min 28 sec
CPU time	4 hours 27 min 54 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	746.25 MB
Peak swap size	9.94 GB
Peak disk usage	3.78 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:09:41 (12468): wrapper (7.9.26016): starting
18:09:41 (12468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
18:09:42 (12468): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:42 (12468): 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
22:45:05 (12468): C:/Windows/system32/cmd.exe exited; CPU time 16074.953125
22:45:05 (12468): 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: 259176251 bytes.
Dumping objects ->
{3835582} normal block at 0x0000022879075C60, 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 0x000002287B0D2120, 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 0x000002287B0D22A0, 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 0x000002287B0D2360, 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 0x000002287B0D19A0, 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 0x0000022879075BF0, 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 0x00000228790DA1D0, 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 0x000002287906E9F0, 8 bytes long.
 Data: <   x(   > 00 00 FF 78 28 02 00 00 
{3834771} normal block at 0x00000228790DAE00, 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 0x000002287906DAF0, 8 bytes long.
 Data: <&#176;  y(   > B0 E0 05 79 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022879061050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022879062850, 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 0x0000022879076EC0, 16 bytes long.
 Data: < v y(           > 18 76 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022879076740, 16 bytes long.
 Data: < u y(           > F0 75 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022879070090, 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 0x0000022879076AB0, 16 bytes long.
 Data: <&#200;u y(           > C8 75 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022879076510, 16 bytes long.
 Data: < u y(           > A0 75 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022879076420, 16 bytes long.
 Data: <xu y(           > 78 75 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022879076650, 16 bytes long.
 Data: <Pu y(           > 50 75 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022879075E20, 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 0x00000228790766F0, 16 bytes long.
 Data: <8  y(           > 38 1F 06 79 28 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022879070450, 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 0x0000022879077050, 16 bytes long.
 Data: <   y(           > 10 1F 06 79 28 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022879076A10, 16 bytes long.
 Data: <   y(           > E8 1E 06 79 28 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000228790763D0, 16 bytes long.
 Data: <&#192;  y(           > C0 1E 06 79 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022879076380, 16 bytes long.
 Data: <   y(           > 98 1E 06 79 28 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022879076470, 16 bytes long.
 Data: <p  y(           > 70 1E 06 79 28 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022879076B50, 16 bytes long.
 Data: <H  y(           > 48 1E 06 79 28 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000228790700F0, 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 0x00000228790770A0, 16 bytes long.
 Data: <   y(           > 20 1E 06 79 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022879061E20, 320 bytes long.
 Data: < p y(      y(   > A0 70 07 79 28 02 00 00 F0 00 07 79 28 02 00 00 
{280} normal block at 0x0000022879076970, 16 bytes long.
 Data: <0u y(           > 30 75 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022879076C40, 16 bytes long.
 Data: < u y(           > 08 75 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000228790703F0, 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 0x0000022879076BF0, 16 bytes long.
 Data: < t y(           > E0 74 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022879070690, 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 0x0000022879077230, 16 bytes long.
 Data: <(t y(           > 28 74 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022879076880, 16 bytes long.
 Data: < t y(           > 00 74 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022879076830, 16 bytes long.
 Data: <&#216;s y(           > D8 73 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022879076790, 16 bytes long.
 Data: <&#176;s y(           > B0 73 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022879076A60, 16 bytes long.
 Data: < s y(           > 88 73 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022879076E70, 16 bytes long.
 Data: <`s y(           > 60 73 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022879076F60, 16 bytes long.
 Data: < Z y(           > A0 5A 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022879075AA0, 40 bytes long.
 Data: <`o y(    [ y(   > 60 6F 07 79 28 02 00 00 F0 5B 07 79 28 02 00 00 
{266} normal block at 0x00000228790771E0, 16 bytes long.
 Data: <@s y(           > 40 73 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022879077190, 16 bytes long.
 Data: < s y(           > 18 73 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000228790708D0, 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 0x0000022879076560, 16 bytes long.
 Data: < r y(           > F0 72 07 79 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000228790772F0, 992 bytes long.
 Data: <`e y(   &#208;  y(   > 60 65 07 79 28 02 00 00 D0 08 07 79 28 02 00 00 
{98} normal block at 0x0000022879070570, 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 0x000002287906DCD0, 16 bytes long.
 Data: < &#220; y(           > 10 DC 05 79 28 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002287905DC10, 40 bytes long.
 Data: <&#208;&#220; y(   p  y(   > D0 DC 06 79 28 02 00 00 70 05 07 79 28 02 00 00 
{73} normal block at 0x000002287906E090, 16 bytes long.
 Data: <                > 80 EA 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002287906DB40, 16 bytes long.
 Data: <@               > 40 E9 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002287906DC80, 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 0x000002287906DDC0, 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 0x000002287906E950, 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 0x000002287906DE60, 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 0x000002287906DFA0, 16 bytes long.
 Data: <                > E0 02 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002287906E7C0, 16 bytes long.
 Data: <                > 10 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002287906E8B0, 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 0x000002287906E0E0, 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>
]]>