Task 38621482

Name p38_2_A27_A23_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND2543_0
Workunit 31572353
Created 20 Apr 2026, 9:47:23 UTC
Sent 20 Apr 2026, 9:48:03 UTC
Report deadline 25 Apr 2026, 9:48:03 UTC
Received 20 Apr 2026, 18:02:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 3 hours 2 min
CPU time 2 hours 43 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.13 MB
Peak swap size 19.18 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:00:59 (11560): wrapper (7.9.26016): starting
17:00:59 (11560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
17:01:00 (11560): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:01:00 (11560): 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
20:02:16 (11560): C:/Windows/system32/cmd.exe exited; CPU time 9830.890625
20:02:16 (11560): 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: 175131617 bytes.
Dumping objects ->
{3835250} normal block at 0x00000182DA81A520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x00000182DA819E20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000182DA81A210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x00000182DA81AA60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000182DA7F07E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x00000182DC765120, 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) : {3835162} normal block at 0x00000182DA7ED420, 8 bytes long.
 Data: <  &#238;&#218;&#130;   > 00 00 EE DA 82 01 00 00 
{3833959} normal block at 0x00000182DA7ED920, 8 bytes long.
 Data: <&#208;&#214;}&#218;&#130;   > D0 D6 7D DA 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000182DA7E1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000182DA7E2310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000182DA7F5F90, 16 bytes long.
 Data: <&#184;i &#218;&#130;           > B8 69 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000182DA7F5B30, 16 bytes long.
 Data: < i &#218;&#130;           > 90 69 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000182DA7F1030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000182DA7F63F0, 16 bytes long.
 Data: <hi &#218;&#130;           > 68 69 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000182DA7F6120, 16 bytes long.
 Data: <@i &#218;&#130;           > 40 69 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000182DA7F5770, 16 bytes long.
 Data: < i &#218;&#130;           > 18 69 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000182DA7F5F40, 16 bytes long.
 Data: <&#240;h &#218;&#130;           > F0 68 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000182DA7F0700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000182DA7F5EA0, 16 bytes long.
 Data: <hU &#218;&#130;           > 68 55 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000182DA7F0D90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000182DA7F62B0, 16 bytes long.
 Data: <@U &#218;&#130;           > 40 55 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000182DA7F6210, 16 bytes long.
 Data: < U &#218;&#130;           > 18 55 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000182DA7F5E50, 16 bytes long.
 Data: <&#240;T &#218;&#130;           > F0 54 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000182DA7F5720, 16 bytes long.
 Data: <&#200;T &#218;&#130;           > C8 54 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000182DA7F6260, 16 bytes long.
 Data: <&#160;T &#218;&#130;           > A0 54 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000182DA7F6350, 16 bytes long.
 Data: <xT &#218;&#130;           > 78 54 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000182DA7F0F70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000182DA7F6620, 16 bytes long.
 Data: <PT &#218;&#130;           > 50 54 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000182DA7F5450, 320 bytes long.
 Data: < f &#218;&#130;   p  &#218;&#130;   > 20 66 7F DA 82 01 00 00 70 0F 7F DA 82 01 00 00 
{275} normal block at 0x00000182DA7F6490, 16 bytes long.
 Data: <&#208;h &#218;&#130;           > D0 68 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000182DA7F6440, 16 bytes long.
 Data: <&#168;h &#218;&#130;           > A8 68 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000182DA7F13F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000182DA7F63A0, 16 bytes long.
 Data: < h &#218;&#130;           > 80 68 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000182DA7F0F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000182DA7F6300, 16 bytes long.
 Data: <&#200;g &#218;&#130;           > C8 67 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000182DA7F5FE0, 16 bytes long.
 Data: <&#160;g &#218;&#130;           > A0 67 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000182DA7F61C0, 16 bytes long.
 Data: <xg &#218;&#130;           > 78 67 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000182DA7F5C20, 16 bytes long.
 Data: <Pg &#218;&#130;           > 50 67 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000182DA7F60D0, 16 bytes long.
 Data: <(g &#218;&#130;           > 28 67 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000182DA7F6030, 16 bytes long.
 Data: < g &#218;&#130;           > 00 67 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000182DA7F5E00, 16 bytes long.
 Data: <   &#218;&#130;           > 90 06 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000182DA7F0690, 40 bytes long.
 Data: < ^ &#218;&#130;    Qv&#220;&#130;   > 00 5E 7F DA 82 01 00 00 20 51 76 DC 82 01 00 00 
{261} normal block at 0x00000182DA7F5DB0, 16 bytes long.
 Data: <&#224;f &#218;&#130;           > E0 66 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000182DA7F5950, 16 bytes long.
 Data: <&#184;f &#218;&#130;           > B8 66 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000182DA7F1690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000182DA7F5A40, 16 bytes long.
 Data: < f &#218;&#130;           > 90 66 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000182DA7F6690, 992 bytes long.
 Data: <@Z &#218;&#130;      &#218;&#130;   > 40 5A 7F DA 82 01 00 00 90 16 7F DA 82 01 00 00 
{93} normal block at 0x00000182DA7F1630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000182DA7ED290, 16 bytes long.
 Data: <@  &#218;&#130;           > 40 05 7F DA 82 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000182DA7F0540, 40 bytes long.
 Data: < &#210;~&#218;&#130;   0  &#218;&#130;   > 90 D2 7E DA 82 01 00 00 30 16 7F DA 82 01 00 00 
{70} normal block at 0x00000182DA7ED510, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000182DA7ED240, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000182DA7ED0B0, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000182DA7EDCE0, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000182DA7EDE20, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000182DA7EDDD0, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000182DA7EDE70, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000182DA7EDD80, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000182DA7ED790, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000182DA7ED9C0, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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