Task 38608055

Name p38_A04_A14_r0_2-QUICO_ATM_OpenFF_p38-0-6-RND8673_1
Workunit 31561397
Created 14 Apr 2026, 15:06:08 UTC
Sent 14 Apr 2026, 15:12:49 UTC
Report deadline 19 Apr 2026, 15:12:49 UTC
Received 14 Apr 2026, 22:13:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 36 min 19 sec
CPU time 4 hours 36 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 659.27 MB
Peak swap size 6.89 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:37:24 (4884): wrapper (7.9.26016): starting
12:37:24 (4884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
12:37:25 (4884): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:37:25 (4884): 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
17:13:03 (4884): C:/Windows/system32/cmd.exe exited; CPU time 16570.296875
17:13:03 (4884): 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: 317357371 bytes.
Dumping objects ->
{3835570} normal block at 0x00000163DC5D1480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x00000163DC5D0BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x00000163DC5D1100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x00000163DC5D1560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x00000163DC5D0FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x00000163DC70C800, 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) : {3835482} normal block at 0x00000163DAA7C7F0, 8 bytes long.
 Data: <  &#239;&#218;c   > 00 00 EF DA 63 01 00 00 
{3833973} normal block at 0x00000163DAA7C9D0, 8 bytes long.
 Data: < &#235;&#181;&#218;c   > 10 EB B5 DA 63 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000163DAA72980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000163DAA73BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x00000163DAA88B40, 16 bytes long.
 Data: <( &#168;&#218;c           > 28 99 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000163DAA88780, 16 bytes long.
 Data: <  &#168;&#218;c           > 00 99 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000163DAA81530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x00000163DAA88640, 16 bytes long.
 Data: <&#216; &#168;&#218;c           > D8 98 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000163DAA88AF0, 16 bytes long.
 Data: <&#176; &#168;&#218;c           > B0 98 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000163DAA88F50, 16 bytes long.
 Data: <  &#168;&#218;c           > 88 98 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000163DAA88DC0, 16 bytes long.
 Data: <` &#168;&#218;c           > 60 98 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000163DAA825B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x00000163DAA885F0, 16 bytes long.
 Data: <X&#147;&#168;&#218;c           > 58 93 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000163DAA817D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x00000163DAA88320, 16 bytes long.
 Data: <0&#147;&#168;&#218;c           > 30 93 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000163DAA882D0, 16 bytes long.
 Data: < &#147;&#168;&#218;c           > 08 93 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000163DAA88E60, 16 bytes long.
 Data: <&#224;&#146;&#168;&#218;c           > E0 92 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000163DAA88AA0, 16 bytes long.
 Data: <&#184;&#146;&#168;&#218;c           > B8 92 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000163DAA88CD0, 16 bytes long.
 Data: < &#146;&#168;&#218;c           > 90 92 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000163DAA88BE0, 16 bytes long.
 Data: <h&#146;&#168;&#218;c           > 68 92 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000163DAA812F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x00000163DAA88460, 16 bytes long.
 Data: <@&#146;&#168;&#218;c           > 40 92 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000163DAA89240, 320 bytes long.
 Data: <`&#132;&#168;&#218;c   &#240; &#168;&#218;c   > 60 84 A8 DA 63 01 00 00 F0 12 A8 DA 63 01 00 00 
{282} normal block at 0x00000163DAA88D20, 16 bytes long.
 Data: <@ &#168;&#218;c           > 40 98 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000163DAA88410, 16 bytes long.
 Data: <  &#168;&#218;c           > 18 98 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000163DAA81890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x00000163DAA891D0, 16 bytes long.
 Data: <&#240;&#151;&#168;&#218;c           > F0 97 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000163DAA814D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x00000163DAA88280, 16 bytes long.
 Data: <8&#151;&#168;&#218;c           > 38 97 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000163DAA88F00, 16 bytes long.
 Data: < &#151;&#168;&#218;c           > 10 97 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000163DAA89130, 16 bytes long.
 Data: <&#232;&#150;&#168;&#218;c           > E8 96 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000163DAA885A0, 16 bytes long.
 Data: <&#192;&#150;&#168;&#218;c           > C0 96 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000163DAA88D70, 16 bytes long.
 Data: < &#150;&#168;&#218;c           > 98 96 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000163DAA887D0, 16 bytes long.
 Data: <p&#150;&#168;&#218;c           > 70 96 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000163DAA89180, 16 bytes long.
 Data: <&#208;$&#168;&#218;c           > D0 24 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000163DAA824D0, 40 bytes long.
 Data: < &#145;&#168;&#218;c    &#200;p&#220;c   > 80 91 A8 DA 63 01 00 00 00 C8 70 DC 63 01 00 00 
{268} normal block at 0x00000163DAA88C30, 16 bytes long.
 Data: <P&#150;&#168;&#218;c           > 50 96 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000163DAA88820, 16 bytes long.
 Data: <(&#150;&#168;&#218;c           > 28 96 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000163DAA81290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x00000163DAA88EB0, 16 bytes long.
 Data: < &#150;&#168;&#218;c           > 00 96 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000163DAA89600, 992 bytes long.
 Data: <&#176;&#142;&#168;&#218;c     &#168;&#218;c   > B0 8E A8 DA 63 01 00 00 90 12 A8 DA 63 01 00 00 
{100} normal block at 0x00000163DAA810B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x00000163DAA7BF30, 16 bytes long.
 Data: <&#240;#&#168;&#218;c           > F0 23 A8 DA 63 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000163DAA823F0, 40 bytes long.
 Data: <0&#191;&#167;&#218;c   &#176; &#168;&#218;c   > 30 BF A7 DA 63 01 00 00 B0 10 A8 DA 63 01 00 00 
{77} normal block at 0x00000163DAA7C7A0, 16 bytes long.
 Data: < &#234;&#132;r&#247;           > 80 EA 84 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000163DAA7C8E0, 16 bytes long.
 Data: <@&#233;&#132;r&#247;           > 40 E9 84 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000163DAA7C750, 16 bytes long.
 Data: <&#248;W r&#247;           > F8 57 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000163DAA7C6B0, 16 bytes long.
 Data: <&#216;W r&#247;           > D8 57 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000163DAA7C4D0, 16 bytes long.
 Data: <P  r&#247;           > 50 04 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000163DAA7BCB0, 16 bytes long.
 Data: <0  r&#247;           > 30 04 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000163DAA7CC00, 16 bytes long.
 Data: <&#224;  r&#247;           > E0 02 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000163DAA7C2F0, 16 bytes long.
 Data: <   r&#247;           > 10 04 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000163DAA7C2A0, 16 bytes long.
 Data: <p  r&#247;           > 70 04 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000163DAA7C980, 16 bytes long.
 Data: < &#192; r&#247;           > 18 C0 7F 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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