Task 38644940

Name p38_3_A02_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND8185_0
Workunit 31590143
Created 10 May 2026, 19:47:52 UTC
Sent 10 May 2026, 19:47:57 UTC
Report deadline 15 May 2026, 19:47:57 UTC
Received 11 May 2026, 11:59:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650754
Run time 16 hours 11 min 5 sec
CPU time 16 hours 20 min 52 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 691.64 MB
Peak swap size 9.83 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:51:30 (1176): wrapper (7.9.26016): starting
20:51:30 (1176): 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
20:51:31 (1176): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:51:31 (1176): 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
12:54:25 (1176): C:/Windows/system32/cmd.exe exited; CPU time 58852.890625
12:54:25 (1176): 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: 652276347 bytes.
Dumping objects ->
{3835229} normal block at 0x000001A3D1B65EA0, 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 0x000001A3D3724510, 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 0x000001A3D3724330, 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 0x000001A3D37242D0, 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 0x000001A3D3724FF0, 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 0x000001A3D1B660D0, 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 0x000001A3D368CB70, 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 0x000001A3D1B36D60, 8 bytes long.
 Data: <  &#177;&#209;&#163;   > 00 00 B1 D1 A3 01 00 00 
{3834543} normal block at 0x000001A3D368CD50, 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 0x000001A3D1B36BD0, 8 bytes long.
 Data: <@&#235;e&#211;&#163;   > 40 EB 65 D3 A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A3D1B3C160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A3D1B2AE70, 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 0x000001A3D1B42440, 16 bytes long.
 Data: <(7&#180;&#209;&#163;           > 28 37 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A3D1B42F80, 16 bytes long.
 Data: < 7&#180;&#209;&#163;           > 00 37 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A3D1B3DA70, 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 0x000001A3D1B42B70, 16 bytes long.
 Data: <&#216;6&#180;&#209;&#163;           > D8 36 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A3D1B42EE0, 16 bytes long.
 Data: <&#176;6&#180;&#209;&#163;           > B0 36 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A3D1B42D00, 16 bytes long.
 Data: < 6&#180;&#209;&#163;           > 88 36 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A3D1B431B0, 16 bytes long.
 Data: <`6&#180;&#209;&#163;           > 60 36 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A3D1B3E740, 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 0x000001A3D1B42940, 16 bytes long.
 Data: <H&#186;&#178;&#209;&#163;           > 48 BA B2 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A3D1B3E070, 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 0x000001A3D1B43390, 16 bytes long.
 Data: < &#186;&#178;&#209;&#163;           > 20 BA B2 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A3D1B42CB0, 16 bytes long.
 Data: <&#248;&#185;&#178;&#209;&#163;           > F8 B9 B2 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A3D1B43340, 16 bytes long.
 Data: <&#208;&#185;&#178;&#209;&#163;           > D0 B9 B2 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A3D1B42E90, 16 bytes long.
 Data: <&#168;&#185;&#178;&#209;&#163;           > A8 B9 B2 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A3D1B432F0, 16 bytes long.
 Data: < &#185;&#178;&#209;&#163;           > 80 B9 B2 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A3D1B42DF0, 16 bytes long.
 Data: <X&#185;&#178;&#209;&#163;           > 58 B9 B2 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A3D1B3D8F0, 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 0x000001A3D1B432A0, 16 bytes long.
 Data: <0&#185;&#178;&#209;&#163;           > 30 B9 B2 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A3D1B2B930, 320 bytes long.
 Data: <&#160;2&#180;&#209;&#163;   &#240;&#216;&#179;&#209;&#163;   > A0 32 B4 D1 A3 01 00 00 F0 D8 B3 D1 A3 01 00 00 
{269} normal block at 0x000001A3D1B43160, 16 bytes long.
 Data: <@6&#180;&#209;&#163;           > 40 36 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A3D1B428F0, 16 bytes long.
 Data: < 6&#180;&#209;&#163;           > 18 36 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A3D1B3DFB0, 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 0x000001A3D1B42D50, 16 bytes long.
 Data: <&#240;5&#180;&#209;&#163;           > F0 35 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A3D1B3D890, 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 0x000001A3D1B426C0, 16 bytes long.
 Data: <85&#180;&#209;&#163;           > 38 35 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A3D1B42E40, 16 bytes long.
 Data: < 5&#180;&#209;&#163;           > 10 35 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A3D1B428A0, 16 bytes long.
 Data: <&#232;4&#180;&#209;&#163;           > E8 34 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A3D1B42670, 16 bytes long.
 Data: <&#192;4&#180;&#209;&#163;           > C0 34 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A3D1B430C0, 16 bytes long.
 Data: < 4&#180;&#209;&#163;           > 98 34 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A3D1B42A30, 16 bytes long.
 Data: <p4&#180;&#209;&#163;           > 70 34 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A3D1B42FD0, 16 bytes long.
 Data: < &#229;&#179;&#209;&#163;           > 80 E5 B3 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A3D1B3E580, 40 bytes long.
 Data: <&#208;/&#180;&#209;&#163;   &#208;`&#182;&#209;&#163;   > D0 2F B4 D1 A3 01 00 00 D0 60 B6 D1 A3 01 00 00 
{255} normal block at 0x000001A3D1B43200, 16 bytes long.
 Data: <P4&#180;&#209;&#163;           > 50 34 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A3D1B42A80, 16 bytes long.
 Data: <(4&#180;&#209;&#163;           > 28 34 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A3D1B3E1F0, 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 0x000001A3D1B42760, 16 bytes long.
 Data: < 4&#180;&#209;&#163;           > 00 34 B4 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001A3D1B43400, 992 bytes long.
 Data: <`'&#180;&#209;&#163;   &#240;&#225;&#179;&#209;&#163;   > 60 27 B4 D1 A3 01 00 00 F0 E1 B3 D1 A3 01 00 00 
{87} normal block at 0x000001A3D1B3DC50, 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 0x000001A3D1B36860, 16 bytes long.
 Data: <&#224;&#233;&#179;&#209;&#163;           > E0 E9 B3 D1 A3 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001A3D1B3E9E0, 40 bytes long.
 Data: <`h&#179;&#209;&#163;   P&#220;&#179;&#209;&#163;   > 60 68 B3 D1 A3 01 00 00 50 DC B3 D1 A3 01 00 00 
{64} normal block at 0x000001A3D1B36E50, 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 0x000001A3D1B364F0, 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 0x000001A3D1B37260, 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 0x000001A3D1B36540, 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 0x000001A3D1B36D10, 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 0x000001A3D1B366D0, 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 0x000001A3D1B36B30, 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 0x000001A3D1B37080, 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 0x000001A3D1B363B0, 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 0x000001A3D1B36E00, 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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