Task 38618115

Name p38_2_A27_A26_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND0156_0
Workunit 31569663
Created 18 Apr 2026, 10:04:06 UTC
Sent 18 Apr 2026, 10:04:20 UTC
Report deadline 23 Apr 2026, 10:04:20 UTC
Received 18 Apr 2026, 20:09:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652087
Run time 8 hours 25 min 51 sec
CPU time 8 hours 16 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,950.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.00 MB
Peak swap size 3.92 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:44:37 (5644): wrapper (7.9.26016): starting
12:44:37 (5644): 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
12:44:39 (5644): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:44:39 (5644): 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\3\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\3\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
21:09:30 (5644): C:/Windows/system32/cmd.exe exited; CPU time 29796.187500
21:09:30 (5644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 387809423 bytes.
Dumping objects ->
{3835446} normal block at 0x0000023D1E6E6260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x0000023D1E6E6880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000023D1E6E6500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835413} normal block at 0x0000023D1E6E6490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835402} normal block at 0x0000023D1E6E6730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835371} normal block at 0x0000023D204B7D70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x0000023D204CE580, 102 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) : {3835357} normal block at 0x0000023D1E6DD710, 8 bytes long.
 Data: <  &#194; =   > 00 00 C2 1E 3D 02 00 00 
{3834642} normal block at 0x0000023D204CDF50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000023D1E6DD6C0, 8 bytes long.
 Data: <&#192;&#213;l =   > C0 D5 6C 1E 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023D1E6D0AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D1E6D23A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000023D1E6E5120, 16 bytes long.
 Data: <8`n =           > 38 60 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D1E6E4B30, 16 bytes long.
 Data: < `n =           > 10 60 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D1E6E1450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000023D1E6E4AE0, 16 bytes long.
 Data: <&#232;_n =           > E8 5F 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D1E6E5350, 16 bytes long.
 Data: <&#192;_n =           > C0 5F 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D1E6E57B0, 16 bytes long.
 Data: < _n =           > 98 5F 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D1E6E52B0, 16 bytes long.
 Data: <p_n =           > 70 5F 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D1E6E6570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000023D1E6E5260, 16 bytes long.
 Data: <&#248; m =           > F8 05 6D 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D1E6E0D90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000023D1E6E5210, 16 bytes long.
 Data: <&#208; m =           > D0 05 6D 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D1E6E4C20, 16 bytes long.
 Data: <&#168; m =           > A8 05 6D 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D1E6E53F0, 16 bytes long.
 Data: <  m =           > 80 05 6D 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D1E6E4CC0, 16 bytes long.
 Data: <X m =           > 58 05 6D 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D1E6E5620, 16 bytes long.
 Data: <0 m =           > 30 05 6D 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D1E6E5080, 16 bytes long.
 Data: <  m =           > 08 05 6D 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D1E6E12D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000023D1E6E4950, 16 bytes long.
 Data: <&#224; m =           > E0 04 6D 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D1E6D04E0, 320 bytes long.
 Data: <PIn =   &#208; n =   > 50 49 6E 1E 3D 02 00 00 D0 12 6E 1E 3D 02 00 00 
{272} normal block at 0x0000023D1E6E4C70, 16 bytes long.
 Data: <P_n =           > 50 5F 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D1E6E5300, 16 bytes long.
 Data: <(_n =           > 28 5F 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D1E6E09D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000023D1E6E5710, 16 bytes long.
 Data: < _n =           > 00 5F 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D1E6E1030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000023D1E6E4A90, 16 bytes long.
 Data: <H^n =           > 48 5E 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D1E6E4FE0, 16 bytes long.
 Data: < ^n =           > 20 5E 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D1E6E5030, 16 bytes long.
 Data: <&#248;]n =           > F8 5D 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D1E6E5170, 16 bytes long.
 Data: <&#208;]n =           > D0 5D 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D1E6E5530, 16 bytes long.
 Data: <&#168;]n =           > A8 5D 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D1E6E4E00, 16 bytes long.
 Data: < ]n =           > 80 5D 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023D1E6E51C0, 16 bytes long.
 Data: < &#209;l =           > 20 D1 6C 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D1E6CD120, 40 bytes long.
 Data: <&#192;Qn =   p}K =   > C0 51 6E 1E 3D 02 00 00 70 7D 4B 20 3D 02 00 00 
{258} normal block at 0x0000023D1E6E58A0, 16 bytes long.
 Data: <`]n =           > 60 5D 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023D1E6E4F90, 16 bytes long.
 Data: <8]n =           > 38 5D 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023D1E6E0670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000023D1E6E55D0, 16 bytes long.
 Data: < ]n =           > 10 5D 6E 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023D1E6E5D10, 992 bytes long.
 Data: <&#208;Un =   p n =   > D0 55 6E 1E 3D 02 00 00 70 06 6E 1E 3D 02 00 00 
{90} normal block at 0x0000023D1E6E0F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000023D1E6DDCB0, 16 bytes long.
 Data: <0&#197;l =           > 30 C5 6C 1E 3D 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000023D1E6CC530, 40 bytes long.
 Data: <&#176;&#220;m =     n =   > B0 DC 6D 1E 3D 02 00 00 10 0F 6E 1E 3D 02 00 00 
{67} normal block at 0x0000023D1E6DCFE0, 16 bytes long.
 Data: < &#234;&#148; &#246;           > 80 EA 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D1E6DD210, 16 bytes long.
 Data: <@&#233;&#148; &#246;           > 40 E9 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D1E6DDC60, 16 bytes long.
 Data: <&#248;W&#145; &#246;           > F8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D1E6DD3F0, 16 bytes long.
 Data: <&#216;W&#145; &#246;           > D8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D1E6DD1C0, 16 bytes long.
 Data: <P &#145; &#246;           > 50 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D1E6DDDA0, 16 bytes long.
 Data: <0 &#145; &#246;           > 30 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D1E6DD170, 16 bytes long.
 Data: <&#224; &#145; &#246;           > E0 02 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023D1E6DD120, 16 bytes long.
 Data: <  &#145; &#246;           > 10 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023D1E6DCF90, 16 bytes long.
 Data: <p &#145; &#246;           > 70 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023D1E6DD990, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 8F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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