Task 38619393

Name p38_2_A27_A26_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND8025_1
Workunit 31570633
Created 18 Apr 2026, 21:33:57 UTC
Sent 18 Apr 2026, 21:34:01 UTC
Report deadline 23 Apr 2026, 21:34:01 UTC
Received 19 Apr 2026, 11:32:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 391421
Run time 11 hours 9 min 31 sec
CPU time 11 hours 4 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,034.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.48 MB
Peak swap size 5.24 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:19:17 (33952): wrapper (7.9.26016): starting
02:19:17 (33952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
02:19:18 (33952): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:19:18 (33952): 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 'D:\ProgramData\BOINC\slots\10\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 'D:\ProgramData\BOINC\slots\10\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
13:30:30 (33952): C:/Windows/system32/cmd.exe exited; CPU time 39887.468750
13:30:30 (33952): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 804611607 bytes.
Dumping objects ->
{3835463} normal block at 0x0000029F0F755390, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x0000029F0F755320, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x0000029F0F755240, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x0000029F0F755160, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x0000029F0F7551D0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x0000029F11375280, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835375} normal block at 0x0000029F0F74DCC0, 8 bytes long.
 Data: <  &#179; &#159;   > 00 00 B3 0F 9F 02 00 00 
{3833963} normal block at 0x0000029F0F74D720, 8 bytes long.
 Data: < 90 &#159;   > 20 39 30 11 9F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000029F0F740A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029F0F7425D0, 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 0x0000029F0F756430, 16 bytes long.
 Data: <hhu &#159;           > 68 68 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029F0F7563E0, 16 bytes long.
 Data: <@hu &#159;           > 40 68 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029F0F751B40, 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 0x0000029F0F756390, 16 bytes long.
 Data: < hu &#159;           > 18 68 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029F0F755B70, 16 bytes long.
 Data: <&#240;gu &#159;           > F0 67 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029F0F755DA0, 16 bytes long.
 Data: <&#200;gu &#159;           > C8 67 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029F0F7555D0, 16 bytes long.
 Data: <&#160;gu &#159;           > A0 67 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029F0F755470, 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 0x0000029F0F755AD0, 16 bytes long.
 Data: <&#184;&#253;s &#159;           > B8 FD 73 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029F0F751240, 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 0x0000029F0F755710, 16 bytes long.
 Data: < &#253;s &#159;           > 90 FD 73 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029F0F756250, 16 bytes long.
 Data: <h&#253;s &#159;           > 68 FD 73 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029F0F7561B0, 16 bytes long.
 Data: <@&#253;s &#159;           > 40 FD 73 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029F0F7560C0, 16 bytes long.
 Data: < &#253;s &#159;           > 18 FD 73 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029F0F756070, 16 bytes long.
 Data: <&#240;&#252;s &#159;           > F0 FC 73 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029F0F7562A0, 16 bytes long.
 Data: <&#200;&#252;s &#159;           > C8 FC 73 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029F0F751480, 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 0x0000029F0F7564D0, 16 bytes long.
 Data: <&#160;&#252;s &#159;           > A0 FC 73 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029F0F73FCA0, 320 bytes long.
 Data: <&#208;du &#159;     u &#159;   > D0 64 75 0F 9F 02 00 00 80 14 75 0F 9F 02 00 00 
{277} normal block at 0x0000029F0F7558A0, 16 bytes long.
 Data: < gu &#159;           > 80 67 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029F0F756200, 16 bytes long.
 Data: <Xgu &#159;           > 58 67 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029F0F7510C0, 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 0x0000029F0F755580, 16 bytes long.
 Data: <0gu &#159;           > 30 67 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029F0F751180, 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 0x0000029F0F756110, 16 bytes long.
 Data: <xfu &#159;           > 78 66 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029F0F755D50, 16 bytes long.
 Data: <Pfu &#159;           > 50 66 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029F0F756020, 16 bytes long.
 Data: <(fu &#159;           > 28 66 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029F0F755A80, 16 bytes long.
 Data: < fu &#159;           > 00 66 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029F0F755670, 16 bytes long.
 Data: <&#216;eu &#159;           > D8 65 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029F0F756340, 16 bytes long.
 Data: <&#176;eu &#159;           > B0 65 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029F0F755D00, 16 bytes long.
 Data: <&#192;Nu &#159;           > C0 4E 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029F0F754EC0, 40 bytes long.
 Data: < ]u &#159;    R7 &#159;   > 00 5D 75 0F 9F 02 00 00 80 52 37 11 9F 02 00 00 
{263} normal block at 0x0000029F0F755FD0, 16 bytes long.
 Data: < eu &#159;           > 90 65 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029F0F756160, 16 bytes long.
 Data: <heu &#159;           > 68 65 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029F0F750CA0, 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 0x0000029F0F755F80, 16 bytes long.
 Data: <@eu &#159;           > 40 65 75 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029F0F756540, 992 bytes long.
 Data: < _u &#159;   &#160; u &#159;   > 80 5F 75 0F 9F 02 00 00 A0 0C 75 0F 9F 02 00 00 
{95} normal block at 0x0000029F0F7517E0, 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 0x0000029F0F74E080, 16 bytes long.
 Data: < &#215;s &#159;           > 10 D7 73 0F 9F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000029F0F73D710, 40 bytes long.
 Data: < &#224;t &#159;   &#224; u &#159;   > 80 E0 74 0F 9F 02 00 00 E0 17 75 0F 9F 02 00 00 
{72} normal block at 0x0000029F0F74D5E0, 16 bytes long.
 Data: < &#234;&#194;(&#247;           > 80 EA C2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029F0F74DFE0, 16 bytes long.
 Data: <@&#233;&#194;(&#247;           > 40 E9 C2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029F0F74DE00, 16 bytes long.
 Data: <&#248;W&#191;(&#247;           > F8 57 BF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029F0F74D270, 16 bytes long.
 Data: <&#216;W&#191;(&#247;           > D8 57 BF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029F0F74D9F0, 16 bytes long.
 Data: <P &#191;(&#247;           > 50 04 BF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029F0F74D9A0, 16 bytes long.
 Data: <0 &#191;(&#247;           > 30 04 BF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029F0F74D6D0, 16 bytes long.
 Data: <&#224; &#191;(&#247;           > E0 02 BF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029F0F74DE50, 16 bytes long.
 Data: <  &#191;(&#247;           > 10 04 BF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029F0F74D900, 16 bytes long.
 Data: <p &#191;(&#247;           > 70 04 BF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029F0F74DEF0, 16 bytes long.
 Data: < &#192; (&#247;           > 18 C0 BD 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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