Task 38610589

Name p38_A34_A11_r0_1-QUICO_ATM_OpenFF_p38-2-6-RND0978_0
Workunit 31563465
Created 15 Apr 2026, 11:25:05 UTC
Sent 15 Apr 2026, 11:25:06 UTC
Report deadline 20 Apr 2026, 11:25:06 UTC
Received 15 Apr 2026, 21:44:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649496
Run time 4 hours 34 min 12 sec
CPU time 4 hours 10 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,073.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.03 MB
Peak swap size 5.34 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:13:13 (11768): wrapper (7.9.26016): starting
18:13:13 (11768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A11_0.pdb
QB_A34_A11_0.xml
QB_A34_A11.inpcrd
QB_A34_A11_input.yaml
QB_A34_A11.pdb
QB_A34_A11.prmtop
QB_A34_A11_sys.xml
run.bat
run.sh
18:13:16 (11768): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:13:16 (11768): 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
22:45:23 (11768): C:/Windows/system32/cmd.exe exited; CPU time 15033.828125
22:45:23 (11768): 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: 226509335 bytes.
Dumping objects ->
{3835257} normal block at 0x000002223428EF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002223428E810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000002223428EB20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000002223428F140, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000002223254D010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x00000222342609F0, 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) : {3835169} normal block at 0x0000022232513C30, 8 bytes long.
 Data: <  &#163;2"   > 00 00 A3 32 22 02 00 00 
{3833963} normal block at 0x0000022232513690, 8 bytes long.
 Data: <&#208;&#215;L2"   > D0 D7 4C 32 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000222324D1340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000222324D25B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002223254E4A0, 16 bytes long.
 Data: < &#234;T2"           > 88 EA 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002223254DB40, 16 bytes long.
 Data: <`&#234;T2"           > 60 EA 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022232519710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002223254D6E0, 16 bytes long.
 Data: <8&#234;T2"           > 38 EA 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002223254DF00, 16 bytes long.
 Data: < &#234;T2"           > 10 EA 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002223254DE60, 16 bytes long.
 Data: <&#232;&#233;T2"           > E8 E9 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002223254E450, 16 bytes long.
 Data: <&#192;&#233;T2"           > C0 E9 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002223254D080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002223254D910, 16 bytes long.
 Data: <x&#137;Q2"           > 78 89 51 32 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022232518C30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002223254DFA0, 16 bytes long.
 Data: <P&#137;Q2"           > 50 89 51 32 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002223254E0E0, 16 bytes long.
 Data: <(&#137;Q2"           > 28 89 51 32 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002223254D730, 16 bytes long.
 Data: < &#137;Q2"           > 00 89 51 32 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002223254DC30, 16 bytes long.
 Data: <&#216; Q2"           > D8 88 51 32 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002223254E400, 16 bytes long.
 Data: <&#176; Q2"           > B0 88 51 32 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002223254D870, 16 bytes long.
 Data: <  Q2"           > 88 88 51 32 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000222325194D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002223254DFF0, 16 bytes long.
 Data: <` Q2"           > 60 88 51 32 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022232518860, 320 bytes long.
 Data: <&#240;&#223;T2"   &#208;&#148;Q2"   > F0 DF 54 32 22 02 00 00 D0 94 51 32 22 02 00 00 
{277} normal block at 0x000002223254D640, 16 bytes long.
 Data: <&#160;&#233;T2"           > A0 E9 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002223254E540, 16 bytes long.
 Data: <x&#233;T2"           > 78 E9 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022232518BD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002223254E360, 16 bytes long.
 Data: <P&#233;T2"           > 50 E9 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022232518AB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002223254D8C0, 16 bytes long.
 Data: < &#232;T2"           > 98 E8 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002223254E180, 16 bytes long.
 Data: <p&#232;T2"           > 70 E8 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002223254E220, 16 bytes long.
 Data: <H&#232;T2"           > 48 E8 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002223254DAA0, 16 bytes long.
 Data: < &#232;T2"           > 20 E8 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002223254DE10, 16 bytes long.
 Data: <&#248;&#231;T2"           > F8 E7 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002223254DA00, 16 bytes long.
 Data: <&#208;&#231;T2"           > D0 E7 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002223254DC80, 16 bytes long.
 Data: <p&#205;T2"           > 70 CD 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002223254CD70, 40 bytes long.
 Data: < &#220;T2"   &#240;	&4"   > 80 DC 54 32 22 02 00 00 F0 09 26 34 22 02 00 00 
{263} normal block at 0x000002223254DF50, 16 bytes long.
 Data: <&#176;&#231;T2"           > B0 E7 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002223254E310, 16 bytes long.
 Data: < &#231;T2"           > 88 E7 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022232518D50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002223254E3B0, 16 bytes long.
 Data: <`&#231;T2"           > 60 E7 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002223254E760, 992 bytes long.
 Data: <&#176;&#227;T2"   P Q2"   > B0 E3 54 32 22 02 00 00 50 8D 51 32 22 02 00 00 
{95} normal block at 0x00000222325196B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022232513BE0, 16 bytes long.
 Data: <0&#207;T2"           > 30 CF 54 32 22 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002223254CF30, 40 bytes long.
 Data: <&#224;;Q2"   &#176;&#150;Q2"   > E0 3B 51 32 22 02 00 00 B0 96 51 32 22 02 00 00 
{72} normal block at 0x00000222325139B0, 16 bytes long.
 Data: < &#234;&#230; &#247;           > 80 EA E6 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022232514040, 16 bytes long.
 Data: <@&#233;&#230; &#247;           > 40 E9 E6 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022232513B90, 16 bytes long.
 Data: <&#248;W&#227; &#247;           > F8 57 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022232513AF0, 16 bytes long.
 Data: <&#216;W&#227; &#247;           > D8 57 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022232513910, 16 bytes long.
 Data: <P &#227; &#247;           > 50 04 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022232513DC0, 16 bytes long.
 Data: <0 &#227; &#247;           > 30 04 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022232513960, 16 bytes long.
 Data: <&#224; &#227; &#247;           > E0 02 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022232513D70, 16 bytes long.
 Data: <  &#227; &#247;           > 10 04 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022232513820, 16 bytes long.
 Data: <p &#227; &#247;           > 70 04 E3 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000222325138C0, 16 bytes long.
 Data: < &#192;&#225; &#247;           > 18 C0 E1 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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