Task 38622098

Name p38_2_A30_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND2068_0
Workunit 31572909
Created 20 Apr 2026, 13:44:55 UTC
Sent 20 Apr 2026, 13:45:00 UTC
Report deadline 25 Apr 2026, 13:45:00 UTC
Received 21 Apr 2026, 6:44:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 4 hours 14 min 50 sec
CPU time 4 hours 3 min 25 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 714.38 MB
Peak swap size 9.86 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:31:14 (31432): wrapper (7.9.26016): starting
11:31:14 (31432): 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
11:31:15 (31432): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:31:15 (31432): 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
15:41:58 (31432): C:/Windows/system32/cmd.exe exited; CPU time 14605.171875
15:41:58 (31432): 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: 235418949 bytes.
Dumping objects ->
{3835582} normal block at 0x0000022BF01F5E20, 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 0x0000022BF22C7A00, 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 0x0000022BF22C74C0, 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 0x0000022BF22C76A0, 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 0x0000022BF22C7760, 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 0x0000022BF01F5CD0, 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 0x0000022BF025A850, 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 0x0000022BF01EDAE0, 8 bytes long.
 Data: <    +   > 00 00 1B F0 2B 02 00 00 
{3834771} normal block at 0x0000022BF025B070, 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 0x0000022BF01EE8A0, 8 bytes long.
 Data: <&#176;   +   > B0 E0 1D F0 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022BF01E1900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022BF01E2690, 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 0x0000022BF01F6330, 16 bytes long.
 Data: < v  +           > 18 76 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022BF01F68D0, 16 bytes long.
 Data: < u  +           > F0 75 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022BF01F0020, 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 0x0000022BF01F6DD0, 16 bytes long.
 Data: <&#200;u  +           > C8 75 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022BF01F7280, 16 bytes long.
 Data: < u  +           > A0 75 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022BF01F70A0, 16 bytes long.
 Data: <xu  +           > 78 75 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022BF01F7230, 16 bytes long.
 Data: <Pu  +           > 50 75 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022BF01F5BF0, 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 0x0000022BF01F71E0, 16 bytes long.
 Data: <(   +           > 28 1F 1E F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022BF01F06E0, 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 0x0000022BF01F7000, 16 bytes long.
 Data: <    +           > 00 1F 1E F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022BF01F7050, 16 bytes long.
 Data: <&#216;   +           > D8 1E 1E F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022BF01F66F0, 16 bytes long.
 Data: <&#176;   +           > B0 1E 1E F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022BF01F6FB0, 16 bytes long.
 Data: <    +           > 88 1E 1E F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022BF01F6A60, 16 bytes long.
 Data: <`   +           > 60 1E 1E F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022BF01F6BF0, 16 bytes long.
 Data: <8   +           > 38 1E 1E F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022BF01EFE40, 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 0x0000022BF01F6600, 16 bytes long.
 Data: <    +           > 10 1E 1E F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022BF01E1E10, 320 bytes long.
 Data: < f  +   @   +   > 00 66 1F F0 2B 02 00 00 40 FE 1E F0 2B 02 00 00 
{280} normal block at 0x0000022BF01F6880, 16 bytes long.
 Data: <0u  +           > 30 75 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022BF01F7190, 16 bytes long.
 Data: < u  +           > 08 75 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022BF01F0260, 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 0x0000022BF01F65B0, 16 bytes long.
 Data: < t  +           > E0 74 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022BF01F0200, 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 0x0000022BF01F66A0, 16 bytes long.
 Data: <(t  +           > 28 74 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022BF01F6380, 16 bytes long.
 Data: < t  +           > 00 74 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022BF01F6830, 16 bytes long.
 Data: <&#216;s  +           > D8 73 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022BF01F6D30, 16 bytes long.
 Data: <&#176;s  +           > B0 73 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022BF01F6BA0, 16 bytes long.
 Data: < s  +           > 88 73 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022BF01F6740, 16 bytes long.
 Data: <`s  +           > 60 73 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022BF01F69C0, 16 bytes long.
 Data: < X  +           > E0 58 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BF01F58E0, 40 bytes long.
 Data: <&#192;i  +   &#208;\  +   > C0 69 1F F0 2B 02 00 00 D0 5C 1F F0 2B 02 00 00 
{266} normal block at 0x0000022BF01F7140, 16 bytes long.
 Data: <@s  +           > 40 73 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022BF01F6CE0, 16 bytes long.
 Data: < s  +           > 18 73 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022BF01F0380, 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 0x0000022BF01F6EC0, 16 bytes long.
 Data: < r  +           > F0 72 1F F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022BF01F72F0, 992 bytes long.
 Data: <&#192;n  +       +   > C0 6E 1F F0 2B 02 00 00 80 03 1F F0 2B 02 00 00 
{98} normal block at 0x0000022BF01EFDE0, 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 0x0000022BF01EE170, 16 bytes long.
 Data: < &#220;  +           > 10 DC 1D F0 2B 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000022BF01DDC10, 40 bytes long.
 Data: <p   +       +   > 70 E1 1E F0 2B 02 00 00 E0 FD 1E F0 2B 02 00 00 
{73} normal block at 0x0000022BF01EDEA0, 16 bytes long.
 Data: <                > 80 EA 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022BF01EE670, 16 bytes long.
 Data: <@               > 40 E9 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022BF01EE990, 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 0x0000022BF01EDA90, 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 0x0000022BF01EE030, 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 0x0000022BF01EDDB0, 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 0x0000022BF01EDB30, 16 bytes long.
 Data: <                > E0 02 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022BF01EDFE0, 16 bytes long.
 Data: <                > 10 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022BF01EDC70, 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 0x0000022BF01EDF90, 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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