Task 38623955

Name p38_2_A21_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND0426_0
Workunit 31574486
Created 22 Apr 2026, 5:31:12 UTC
Sent 22 Apr 2026, 5:31:23 UTC
Report deadline 27 Apr 2026, 5:31:23 UTC
Received 22 Apr 2026, 10:40:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 38 min 58 sec
CPU time 2 hours 38 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.04 MB
Peak swap size 10.02 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
10:01:38 (27476): wrapper (7.9.26016): starting
10:01:38 (27476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
run.bat
run.sh
10:01:39 (27476): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:01:39 (27476): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
12:39:27 (27476): C:/Windows/system32/cmd.exe exited; CPU time 9538.406250
12:39:27 (27476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 191025183 bytes.
Dumping objects ->
{3835638} normal block at 0x0000025F40BDCF60, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000025F40BDCB70, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000025F3EF65530, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000025F3EF65140, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000025F3EF64F80, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000025F40C24B20, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000025F40C38380, 195 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) : {3835549} normal block at 0x0000025F3EF5E090, 8 bytes long.
 Data: <  2?_   > 00 00 32 3F 5F 02 00 00 
{3834728} normal block at 0x0000025F40C39680, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025F3EF5E180, 8 bytes long.
 Data: < &#217;&#244;>_   > 90 D9 F4 3E 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025F3EF51140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025F3EF52140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025F3EF65BD0, 16 bytes long.
 Data: <(m&#246;>_           > 28 6D F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025F3EF65A90, 16 bytes long.
 Data: < m&#246;>_           > 00 6D F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025F3EF5F870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025F3EF65AE0, 16 bytes long.
 Data: <&#216;l&#246;>_           > D8 6C F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025F3EF66670, 16 bytes long.
 Data: <&#176;l&#246;>_           > B0 6C F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025F3EF66530, 16 bytes long.
 Data: < l&#246;>_           > 88 6C F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025F3EF65DB0, 16 bytes long.
 Data: <`l&#246;>_           > 60 6C F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025F3EF64FF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025F3EF65E50, 16 bytes long.
 Data: <&#232;&#244;&#244;>_           > E8 F4 F4 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025F3EF605F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025F3EF668A0, 16 bytes long.
 Data: <&#192;&#244;&#244;>_           > C0 F4 F4 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025F3EF663A0, 16 bytes long.
 Data: < &#244;&#244;>_           > 98 F4 F4 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025F3EF665D0, 16 bytes long.
 Data: <p&#244;&#244;>_           > 70 F4 F4 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025F3EF66850, 16 bytes long.
 Data: <H&#244;&#244;>_           > 48 F4 F4 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025F3EF66350, 16 bytes long.
 Data: < &#244;&#244;>_           > 20 F4 F4 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025F3EF65D60, 16 bytes long.
 Data: <&#248;&#243;&#244;>_           > F8 F3 F4 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025F3EF602F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025F3EF66800, 16 bytes long.
 Data: <&#208;&#243;&#244;>_           > D0 F3 F4 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025F3EF4F3D0, 320 bytes long.
 Data: < h&#246;>_   &#240; &#246;>_   > 00 68 F6 3E 5F 02 00 00 F0 02 F6 3E 5F 02 00 00 
{272} normal block at 0x0000025F3EF663F0, 16 bytes long.
 Data: <@l&#246;>_           > 40 6C F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025F3EF66170, 16 bytes long.
 Data: < l&#246;>_           > 18 6C F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025F3EF60230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025F3EF66940, 16 bytes long.
 Data: <&#240;k&#246;>_           > F0 6B F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025F3EF5FBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025F3EF662B0, 16 bytes long.
 Data: <8k&#246;>_           > 38 6B F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025F3EF65F40, 16 bytes long.
 Data: < k&#246;>_           > 10 6B F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025F3EF66260, 16 bytes long.
 Data: <&#232;j&#246;>_           > E8 6A F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025F3EF66080, 16 bytes long.
 Data: <&#192;j&#246;>_           > C0 6A F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025F3EF66030, 16 bytes long.
 Data: < j&#246;>_           > 98 6A F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025F3EF66760, 16 bytes long.
 Data: <pj&#246;>_           > 70 6A F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025F3EF66120, 16 bytes long.
 Data: <0N&#246;>_           > 30 4E F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025F3EF64E30, 40 bytes long.
 Data: < a&#246;>_    K&#194;@_   > 20 61 F6 3E 5F 02 00 00 20 4B C2 40 5F 02 00 00 
{258} normal block at 0x0000025F3EF65A40, 16 bytes long.
 Data: <Pj&#246;>_           > 50 6A F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025F3EF65B80, 16 bytes long.
 Data: <(j&#246;>_           > 28 6A F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025F3EF5F7B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025F3EF66620, 16 bytes long.
 Data: < j&#246;>_           > 00 6A F6 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025F3EF66A00, 992 bytes long.
 Data: < f&#246;>_   &#176;&#247;&#245;>_   > 20 66 F6 3E 5F 02 00 00 B0 F7 F5 3E 5F 02 00 00 
{90} normal block at 0x0000025F3EF5F990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025F3EF5DB90, 16 bytes long.
 Data: <&#208;&#240;&#244;>_           > D0 F0 F4 3E 5F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025F3EF4F0D0, 40 bytes long.
 Data: < &#219;&#245;>_    &#249;&#245;>_   > 90 DB F5 3E 5F 02 00 00 90 F9 F5 3E 5F 02 00 00 
{67} normal block at 0x0000025F3EF5DE10, 16 bytes long.
 Data: < &#234; &#158;&#247;           > 80 EA 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025F3EF5DAF0, 16 bytes long.
 Data: <@&#233; &#158;&#247;           > 40 E9 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025F3EF5DFF0, 16 bytes long.
 Data: <&#248;W &#158;&#247;           > F8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025F3EF5DDC0, 16 bytes long.
 Data: <&#216;W &#158;&#247;           > D8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025F3EF5DE60, 16 bytes long.
 Data: <P  &#158;&#247;           > 50 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025F3EF5DFA0, 16 bytes long.
 Data: <0  &#158;&#247;           > 30 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025F3EF5E130, 16 bytes long.
 Data: <&#224;  &#158;&#247;           > E0 02 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025F3EF5DB40, 16 bytes long.
 Data: <   &#158;&#247;           > 10 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025F3EF5E040, 16 bytes long.
 Data: <p  &#158;&#247;           > 70 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025F3EF5D910, 16 bytes long.
 Data: < &#192; &#158;&#247;           > 18 C0 17 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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