Task 38625361

Name p38_2_A18_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND1192_0
Workunit 31575594
Created 23 Apr 2026, 15:12:21 UTC
Sent 23 Apr 2026, 15:12:26 UTC
Report deadline 28 Apr 2026, 15:12:26 UTC
Received 24 Apr 2026, 7:39:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 10 hours 23 min 39 sec
CPU time 10 hours 23 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.00 MB
Peak swap size 6.99 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:50:16 (7624): wrapper (7.9.26016): starting
13:50:16 (7624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
13:50:18 (7624): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:50:18 (7624): 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
00:38:26 (7624): C:/Windows/system32/cmd.exe exited; CPU time 37419.687500
00:38:26 (7624): 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: 464530191 bytes.
Dumping objects ->
{3835310} normal block at 0x000001755CE8DE80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001755B1A57F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001755B1A58D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001755B1A56A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001755B1A55C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001755CED6C70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001755CEEF940, 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) : {3835221} normal block at 0x000001755B19E5B0, 8 bytes long.
 Data: <  |[u   > 00 00 7C 5B 75 01 00 00 
{3834573} normal block at 0x000001755CEEF470, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001755B19D8E0, 8 bytes long.
 Data: < &#229; [u   > 00 E5 18 5B 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001755B191850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001755B1923B0, 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 0x000001755B1A67A0, 16 bytes long.
 Data: <&#216;r [u           > D8 72 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001755B1A66B0, 16 bytes long.
 Data: <&#176;r [u           > B0 72 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001755B1A11E0, 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 0x000001755B1A6CF0, 16 bytes long.
 Data: < r [u           > 88 72 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001755B1A6AC0, 16 bytes long.
 Data: <`r [u           > 60 72 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001755B1A6A70, 16 bytes long.
 Data: <8r [u           > 38 72 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001755B1A6D40, 16 bytes long.
 Data: < r [u           > 10 72 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001755B1A5710, 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 0x000001755B1A6660, 16 bytes long.
 Data: <&#216;\ [u           > D8 5C 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001755B1A1AE0, 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 0x000001755B1A6610, 16 bytes long.
 Data: <&#176;\ [u           > B0 5C 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001755B1A62A0, 16 bytes long.
 Data: < \ [u           > 88 5C 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001755B1A5E40, 16 bytes long.
 Data: <`\ [u           > 60 5C 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001755B1A6980, 16 bytes long.
 Data: <8\ [u           > 38 5C 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001755B1A6110, 16 bytes long.
 Data: < \ [u           > 10 5C 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001755B1A65C0, 16 bytes long.
 Data: <&#232;[ [u           > E8 5B 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001755B1A1840, 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 0x000001755B1A6570, 16 bytes long.
 Data: <&#192;[ [u           > C0 5B 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001755B1A5BC0, 320 bytes long.
 Data: <pe [u   @  [u   > 70 65 1A 5B 75 01 00 00 40 18 1A 5B 75 01 00 00 
{275} normal block at 0x000001755B1A6520, 16 bytes long.
 Data: <&#240;q [u           > F0 71 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001755B1A6D90, 16 bytes long.
 Data: <&#200;q [u           > C8 71 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001755B1A1240, 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 0x000001755B1A64D0, 16 bytes long.
 Data: <&#160;q [u           > A0 71 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001755B1A1D80, 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 0x000001755B1A6250, 16 bytes long.
 Data: <&#232;p [u           > E8 70 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001755B1A6930, 16 bytes long.
 Data: <&#192;p [u           > C0 70 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001755B1A6A20, 16 bytes long.
 Data: < p [u           > 98 70 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001755B1A5F80, 16 bytes long.
 Data: <pp [u           > 70 70 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001755B1A6750, 16 bytes long.
 Data: <Hp [u           > 48 70 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001755B1A60C0, 16 bytes long.
 Data: < p [u           > 20 70 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001755B1A6C50, 16 bytes long.
 Data: <pT [u           > 70 54 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001755B1A5470, 40 bytes long.
 Data: <Pl [u   pl&#237;\u   > 50 6C 1A 5B 75 01 00 00 70 6C ED 5C 75 01 00 00 
{261} normal block at 0x000001755B1A6B60, 16 bytes long.
 Data: < p [u           > 00 70 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001755B1A6340, 16 bytes long.
 Data: <&#216;o [u           > D8 6F 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001755B1A1360, 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 0x000001755B1A63E0, 16 bytes long.
 Data: <&#176;o [u           > B0 6F 1A 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001755B1A6FB0, 992 bytes long.
 Data: <&#224;c [u   `  [u   > E0 63 1A 5B 75 01 00 00 60 13 1A 5B 75 01 00 00 
{93} normal block at 0x000001755B1A1C00, 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 0x000001755B19DD40, 16 bytes long.
 Data: <p&#192; [u           > 70 C0 18 5B 75 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001755B18C070, 40 bytes long.
 Data: <@&#221; [u      [u   > 40 DD 19 5B 75 01 00 00 00 1C 1A 5B 75 01 00 00 
{70} normal block at 0x000001755B19D7F0, 16 bytes long.
 Data: < &#234;B&#211;&#247;           > 80 EA 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001755B19E0B0, 16 bytes long.
 Data: <@&#233;B&#211;&#247;           > 40 E9 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001755B19E380, 16 bytes long.
 Data: <&#248;W?&#211;&#247;           > F8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001755B19DC00, 16 bytes long.
 Data: <&#216;W?&#211;&#247;           > D8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001755B19E100, 16 bytes long.
 Data: <P ?&#211;&#247;           > 50 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001755B19DCA0, 16 bytes long.
 Data: <0 ?&#211;&#247;           > 30 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001755B19E3D0, 16 bytes long.
 Data: <&#224; ?&#211;&#247;           > E0 02 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001755B19DF20, 16 bytes long.
 Data: <  ?&#211;&#247;           > 10 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001755B19DBB0, 16 bytes long.
 Data: <p ?&#211;&#247;           > 70 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001755B19E060, 16 bytes long.
 Data: < &#192;=&#211;&#247;           > 18 C0 3D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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