Task 38621459

Name p38_A08_A10_r0_1-QUICO_ATM_OpenFF_p38-2-6-RND1367_1
Workunit 31572273
Created 20 Apr 2026, 9:40:41 UTC
Sent 20 Apr 2026, 9:40:44 UTC
Report deadline 25 Apr 2026, 9:40:44 UTC
Received 21 Apr 2026, 6:09:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 391421
Run time 10 hours 37 min 37 sec
CPU time 10 hours 29 min 51 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 634.41 MB
Peak swap size 5.22 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:32:27 (33348): wrapper (7.9.26016): starting
21:32:27 (33348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
21:32:29 (33348): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:32:29 (33348): 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\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 'D:\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
08:08:56 (33348): C:/Windows/system32/cmd.exe exited; CPU time 37791.750000
08:08:56 (33348): 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: 707467687 bytes.
Dumping objects ->
{3835463} normal block at 0x000001B73AAF5110, 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 0x000001B73AAF4EE0, 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 0x000001B73AAF4F50, 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 0x000001B73AAF55E0, 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 0x000001B73AAF5570, 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 0x000001B73C924140, 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 0x000001B73AAEDC50, 8 bytes long.
 Data: <  e<&#183;   > 00 00 65 3C B7 01 00 00 
{3833963} normal block at 0x000001B73AAEDC00, 8 bytes long.
 Data: <P&#219;&#173;:&#183;   > 50 DB AD 3A B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B73AAE15F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B73AAE2100, 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 0x000001B73AAF61E0, 16 bytes long.
 Data: <&#216;i&#175;:&#183;           > D8 69 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B73AAF5E70, 16 bytes long.
 Data: <&#176;i&#175;:&#183;           > B0 69 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B73AAF13B0, 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 0x000001B73AAF5BA0, 16 bytes long.
 Data: < i&#175;:&#183;           > 88 69 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B73AAF5830, 16 bytes long.
 Data: <`i&#175;:&#183;           > 60 69 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B73AAF60A0, 16 bytes long.
 Data: <8i&#175;:&#183;           > 38 69 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B73AAF5CE0, 16 bytes long.
 Data: < i&#175;:&#183;           > 10 69 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B73AAF5340, 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 0x000001B73AAF65F0, 16 bytes long.
 Data: <&#168;+&#174;:&#183;           > A8 2B AE 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B73AAF1530, 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 0x000001B73AAF5F10, 16 bytes long.
 Data: < +&#174;:&#183;           > 80 2B AE 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B73AAF58D0, 16 bytes long.
 Data: <X+&#174;:&#183;           > 58 2B AE 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B73AAF5880, 16 bytes long.
 Data: <0+&#174;:&#183;           > 30 2B AE 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B73AAF5BF0, 16 bytes long.
 Data: < +&#174;:&#183;           > 08 2B AE 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B73AAF56F0, 16 bytes long.
 Data: <&#224;*&#174;:&#183;           > E0 2A AE 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B73AAF5B50, 16 bytes long.
 Data: <&#184;*&#174;:&#183;           > B8 2A AE 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B73AAF1950, 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 0x000001B73AAF5C90, 16 bytes long.
 Data: < *&#174;:&#183;           > 90 2A AE 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B73AAE2A90, 320 bytes long.
 Data: < \&#175;:&#183;   P &#175;:&#183;   > 90 5C AF 3A B7 01 00 00 50 19 AF 3A B7 01 00 00 
{277} normal block at 0x000001B73AAF57E0, 16 bytes long.
 Data: <&#240;h&#175;:&#183;           > F0 68 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B73AAF5E20, 16 bytes long.
 Data: <&#200;h&#175;:&#183;           > C8 68 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B73AAF11D0, 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 0x000001B73AAF64B0, 16 bytes long.
 Data: <&#160;h&#175;:&#183;           > A0 68 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B73AAF1B30, 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 0x000001B73AAF5740, 16 bytes long.
 Data: <&#232;g&#175;:&#183;           > E8 67 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B73AAF5EC0, 16 bytes long.
 Data: <&#192;g&#175;:&#183;           > C0 67 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B73AAF6460, 16 bytes long.
 Data: < g&#175;:&#183;           > 98 67 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B73AAF5F60, 16 bytes long.
 Data: <pg&#175;:&#183;           > 70 67 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B73AAF6190, 16 bytes long.
 Data: <Hg&#175;:&#183;           > 48 67 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B73AAF6000, 16 bytes long.
 Data: < g&#175;:&#183;           > 20 67 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B73AAF5B00, 16 bytes long.
 Data: <0P&#175;:&#183;           > 30 50 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B73AAF5030, 40 bytes long.
 Data: < [&#175;:&#183;   @A&#146;<&#183;   > 00 5B AF 3A B7 01 00 00 40 41 92 3C B7 01 00 00 
{263} normal block at 0x000001B73AAF6500, 16 bytes long.
 Data: < g&#175;:&#183;           > 00 67 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B73AAF5FB0, 16 bytes long.
 Data: <&#216;f&#175;:&#183;           > D8 66 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B73AAF1710, 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 0x000001B73AAF60F0, 16 bytes long.
 Data: <&#176;f&#175;:&#183;           > B0 66 AF 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B73AAF66B0, 992 bytes long.
 Data: <&#240;`&#175;:&#183;     &#175;:&#183;   > F0 60 AF 3A B7 01 00 00 10 17 AF 3A B7 01 00 00 
{95} normal block at 0x000001B73AAF1890, 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 0x000001B73AAED6B0, 16 bytes long.
 Data: <&#160;&#227;&#173;:&#183;           > A0 E3 AD 3A B7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B73AADE3A0, 40 bytes long.
 Data: <&#176;&#214;&#174;:&#183;     &#175;:&#183;   > B0 D6 AE 3A B7 01 00 00 90 18 AF 3A B7 01 00 00 
{72} normal block at 0x000001B73AAEE100, 16 bytes long.
 Data: < &#234; &#191;&#247;           > 80 EA 88 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B73AAEDFC0, 16 bytes long.
 Data: <@&#233; &#191;&#247;           > 40 E9 88 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B73AAEDAC0, 16 bytes long.
 Data: <&#248;W&#133;&#191;&#247;           > F8 57 85 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B73AAED3E0, 16 bytes long.
 Data: <&#216;W&#133;&#191;&#247;           > D8 57 85 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B73AAEDE30, 16 bytes long.
 Data: <P &#133;&#191;&#247;           > 50 04 85 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B73AAED4D0, 16 bytes long.
 Data: <0 &#133;&#191;&#247;           > 30 04 85 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B73AAED480, 16 bytes long.
 Data: <&#224; &#133;&#191;&#247;           > E0 02 85 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B73AAEDA70, 16 bytes long.
 Data: <  &#133;&#191;&#247;           > 10 04 85 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B73AAEDD40, 16 bytes long.
 Data: <p &#133;&#191;&#247;           > 70 04 85 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B73AAED840, 16 bytes long.
 Data: < &#192; &#191;&#247;           > 18 C0 83 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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