Task 38644852

Name p38_3_A02_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND8185_1
Workunit 31590115
Created 10 May 2026, 4:58:20 UTC
Sent 10 May 2026, 4:58:24 UTC
Report deadline 15 May 2026, 4:58:24 UTC
Received 10 May 2026, 19:47:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650754
Run time 14 hours 49 min 17 sec
CPU time 14 hours 58 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,336.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.87 MB
Peak swap size 9.82 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:01:55 (8264): wrapper (7.9.26016): starting
06:01:55 (8264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
06:01:56 (8264): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:01:56 (8264): 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:\BOINCdata\slots\1\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:\BOINCdata\slots\1\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
20:42:57 (8264): C:/Windows/system32/cmd.exe exited; CPU time 53927.796875
20:42:57 (8264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 578477491 bytes.
Dumping objects ->
{3835229} normal block at 0x0000025C8EF27060, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835218} normal block at 0x0000025C90B65C20, 32 bytes long.
 Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835207} normal block at 0x0000025C90B652C0, 32 bytes long.
 Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61 
{3835196} normal block at 0x0000025C90B64E40, 32 bytes long.
 Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835185} normal block at 0x0000025C90B65B60, 32 bytes long.
 Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64 
{3835154} normal block at 0x0000025C8EF26F10, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835143} normal block at 0x0000025C90AA23D0, 180 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) : {3835140} normal block at 0x0000025C8EEF79E0, 8 bytes long.
 Data: <  &#195; \   > 00 00 C3 90 5C 02 00 00 
{3834543} normal block at 0x0000025C90AA22E0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000025C8EEF7710, 8 bytes long.
 Data: <&#192;&#173;&#238;&#142;\   > C0 AD EE 8E 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000025C8EF021D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025C8EF03110, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000025C8EF03F80, 16 bytes long.
 Data: <&#248;D&#240;&#142;\           > F8 44 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025C8EF03800, 16 bytes long.
 Data: <&#208;D&#240;&#142;\           > D0 44 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025C8EEFE1A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000025C8EF03F30, 16 bytes long.
 Data: <&#168;D&#240;&#142;\           > A8 44 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025C8EF037B0, 16 bytes long.
 Data: < D&#240;&#142;\           > 80 44 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025C8EF03670, 16 bytes long.
 Data: <XD&#240;&#142;\           > 58 44 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025C8EF03760, 16 bytes long.
 Data: <0D&#240;&#142;\           > 30 44 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025C8EEFBF30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000025C8EF03620, 16 bytes long.
 Data: <&#168;0&#240;&#142;\           > A8 30 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C8EEFE8C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000025C8EF03E90, 16 bytes long.
 Data: < 0&#240;&#142;\           > 80 30 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025C8EF035D0, 16 bytes long.
 Data: <X0&#240;&#142;\           > 58 30 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025C8EF03580, 16 bytes long.
 Data: <00&#240;&#142;\           > 30 30 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025C8EF033F0, 16 bytes long.
 Data: < 0&#240;&#142;\           > 08 30 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C8EF036C0, 16 bytes long.
 Data: <&#224;/&#240;&#142;\           > E0 2F F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025C8EF034E0, 16 bytes long.
 Data: <&#184;/&#240;&#142;\           > B8 2F F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025C8EEFEE00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000025C8EF03D00, 16 bytes long.
 Data: < /&#240;&#142;\           > 90 2F F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025C8EF02F90, 320 bytes long.
 Data: < =&#240;&#142;\    &#238;&#239;&#142;\   > 00 3D F0 8E 5C 02 00 00 00 EE EF 8E 5C 02 00 00 
{269} normal block at 0x0000025C8EF03FD0, 16 bytes long.
 Data: < D&#240;&#142;\           > 10 44 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025C8EF040C0, 16 bytes long.
 Data: <&#232;C&#240;&#142;\           > E8 43 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025C8EEFED40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000025C8EF03C10, 16 bytes long.
 Data: <&#192;C&#240;&#142;\           > C0 43 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025C8EEFE4A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000025C8EF03DA0, 16 bytes long.
 Data: < C&#240;&#142;\           > 08 43 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025C8EF03710, 16 bytes long.
 Data: <&#224;B&#240;&#142;\           > E0 42 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025C8EF033A0, 16 bytes long.
 Data: <&#184;B&#240;&#142;\           > B8 42 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025C8EF03490, 16 bytes long.
 Data: < B&#240;&#142;\           > 90 42 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025C8EF03B20, 16 bytes long.
 Data: <hB&#240;&#142;\           > 68 42 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025C8EF03350, 16 bytes long.
 Data: <@B&#240;&#142;\           > 40 42 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025C8EF04160, 16 bytes long.
 Data: <&#192;&#190;&#239;&#142;\           > C0 BE EF 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025C8EEFBEC0, 40 bytes long.
 Data: <`A&#240;&#142;\    o&#242;&#142;\   > 60 41 F0 8E 5C 02 00 00 10 6F F2 8E 5C 02 00 00 
{255} normal block at 0x0000025C8EF03C60, 16 bytes long.
 Data: < B&#240;&#142;\           > 20 42 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025C8EF032B0, 16 bytes long.
 Data: <&#248;A&#240;&#142;\           > F8 41 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025C8EEFEC80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000025C8EF03260, 16 bytes long.
 Data: <&#208;A&#240;&#142;\           > D0 41 F0 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000025C8EF041D0, 992 bytes long.
 Data: <`2&#240;&#142;\    &#236;&#239;&#142;\   > 60 32 F0 8E 5C 02 00 00 80 EC EF 8E 5C 02 00 00 
{87} normal block at 0x0000025C8EEFE860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000025C8EEF7030, 16 bytes long.
 Data: <p&#189;&#239;&#142;\           > 70 BD EF 8E 5C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000025C8EEFBD70, 40 bytes long.
 Data: <0p&#239;&#142;\   `&#232;&#239;&#142;\   > 30 70 EF 8E 5C 02 00 00 60 E8 EF 8E 5C 02 00 00 
{64} normal block at 0x0000025C8EEF7670, 16 bytes long.
 Data: < &#234;W&#221;&#247;           > 80 EA 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025C8EEF7300, 16 bytes long.
 Data: <@&#233;W&#221;&#247;           > 40 E9 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025C8EEF7AD0, 16 bytes long.
 Data: <&#248;WT&#221;&#247;           > F8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025C8EEF72B0, 16 bytes long.
 Data: <&#216;WT&#221;&#247;           > D8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025C8EEF7620, 16 bytes long.
 Data: <P T&#221;&#247;           > 50 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025C8EEF7990, 16 bytes long.
 Data: <0 T&#221;&#247;           > 30 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025C8EEF75D0, 16 bytes long.
 Data: <&#224; T&#221;&#247;           > E0 02 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025C8EEF7530, 16 bytes long.
 Data: <  T&#221;&#247;           > 10 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025C8EEF7D50, 16 bytes long.
 Data: <p T&#221;&#247;           > 70 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025C8EEF7440, 16 bytes long.
 Data: < &#192;R&#221;&#247;           > 18 C0 52 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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