Task 38642883

Name p38_3_A32_A26_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND3257_0
Workunit 31589517
Created 7 May 2026, 5:04:19 UTC
Sent 7 May 2026, 5:04:29 UTC
Report deadline 12 May 2026, 5:04:29 UTC
Received 8 May 2026, 8:25:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 19 hours 20 min 50 sec
CPU time 19 hours 20 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,880.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.63 MB
Peak swap size 12.81 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:11:45 (8488): wrapper (7.9.26016): starting
15:11:45 (8488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
15:11:47 (8488): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:11:47 (8488): 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 'E:\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 'E:\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
10:24:46 (8488): C:/Windows/system32/cmd.exe exited; CPU time 69650.375000
10:24:46 (8488): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 844270901 bytes.
Dumping objects ->
{3835316} normal block at 0x0000024878F44C20, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835305} normal block at 0x000002487AC25A00, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835294} normal block at 0x000002487AC26660, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835283} normal block at 0x000002487AC26960, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835272} normal block at 0x000002487AC266C0, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835241} normal block at 0x0000024878F44B40, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835230} normal block at 0x000002487ABEDA00, 100 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) : {3835227} normal block at 0x0000024878F3F3B0, 8 bytes long.
 Data: <  &#235;xH   > 00 00 EB 78 48 02 00 00 
{3834580} normal block at 0x000002487ABEC420, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000024878F3ED70, 8 bytes long.
 Data: <&#208;Z&#198;zH   > D0 5A C6 7A 48 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024878F40D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024878F36620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024878F45780, 16 bytes long.
 Data: < g&#244;xH           > 98 67 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024878F45820, 16 bytes long.
 Data: <pg&#244;xH           > 70 67 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024878F40220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024878F46130, 16 bytes long.
 Data: <Hg&#244;xH           > 48 67 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024878F45730, 16 bytes long.
 Data: < g&#244;xH           > 20 67 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024878F460E0, 16 bytes long.
 Data: <&#248;f&#244;xH           > F8 66 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024878F45A50, 16 bytes long.
 Data: <&#208;f&#244;xH           > D0 66 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024878F448A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024878F455F0, 16 bytes long.
 Data: < &#197;&#242;xH           > 88 C5 F2 78 48 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024878F401C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024878F45FF0, 16 bytes long.
 Data: <`&#197;&#242;xH           > 60 C5 F2 78 48 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024878F46040, 16 bytes long.
 Data: <8&#197;&#242;xH           > 38 C5 F2 78 48 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024878F45F00, 16 bytes long.
 Data: < &#197;&#242;xH           > 10 C5 F2 78 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024878F45AA0, 16 bytes long.
 Data: <&#232;&#196;&#242;xH           > E8 C4 F2 78 48 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024878F45870, 16 bytes long.
 Data: <&#192;&#196;&#242;xH           > C0 C4 F2 78 48 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024878F455A0, 16 bytes long.
 Data: < &#196;&#242;xH           > 98 C4 F2 78 48 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024878F403A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024878F458C0, 16 bytes long.
 Data: <p&#196;&#242;xH           > 70 C4 F2 78 48 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024878F2C470, 320 bytes long.
 Data: <&#192;X&#244;xH   &#160; &#244;xH   > C0 58 F4 78 48 02 00 00 A0 03 F4 78 48 02 00 00 
{275} normal block at 0x0000024878F45C80, 16 bytes long.
 Data: <&#176;f&#244;xH           > B0 66 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024878F456E0, 16 bytes long.
 Data: < f&#244;xH           > 88 66 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024878F3F920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024878F46220, 16 bytes long.
 Data: <`f&#244;xH           > 60 66 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024878F3FE60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024878F45690, 16 bytes long.
 Data: <&#168;e&#244;xH           > A8 65 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024878F45640, 16 bytes long.
 Data: < e&#244;xH           > 80 65 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024878F45EB0, 16 bytes long.
 Data: <Xe&#244;xH           > 58 65 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024878F461D0, 16 bytes long.
 Data: <0e&#244;xH           > 30 65 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024878F45E60, 16 bytes long.
 Data: < e&#244;xH           > 08 65 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024878F457D0, 16 bytes long.
 Data: <&#224;d&#244;xH           > E0 64 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024878F45500, 16 bytes long.
 Data: <0H&#244;xH           > 30 48 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024878F44830, 40 bytes long.
 Data: < U&#244;xH   @K&#244;xH   > 00 55 F4 78 48 02 00 00 40 4B F4 78 48 02 00 00 
{261} normal block at 0x0000024878F45FA0, 16 bytes long.
 Data: <&#192;d&#244;xH           > C0 64 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024878F45E10, 16 bytes long.
 Data: < d&#244;xH           > 98 64 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024878F3F800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024878F46090, 16 bytes long.
 Data: <pd&#244;xH           > 70 64 F4 78 48 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024878F46470, 992 bytes long.
 Data: < `&#244;xH    &#248;&#243;xH   > 90 60 F4 78 48 02 00 00 00 F8 F3 78 48 02 00 00 
{93} normal block at 0x0000024878F40100, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024878F3EDC0, 16 bytes long.
 Data: <&#224; &#243;xH           > E0 9D F3 78 48 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024878F39DE0, 40 bytes long.
 Data: <&#192;&#237;&#243;xH     &#244;xH   > C0 ED F3 78 48 02 00 00 00 01 F4 78 48 02 00 00 
{70} normal block at 0x0000024878F3F1D0, 16 bytes long.
 Data: < &#234;&#176;&#212;&#246;           > 80 EA B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024878F3EF00, 16 bytes long.
 Data: <@&#233;&#176;&#212;&#246;           > 40 E9 B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024878F3EE60, 16 bytes long.
 Data: <&#248;W&#173;&#212;&#246;           > F8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024878F3ECD0, 16 bytes long.
 Data: <&#216;W&#173;&#212;&#246;           > D8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024878F3EAA0, 16 bytes long.
 Data: <P &#173;&#212;&#246;           > 50 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024878F3F220, 16 bytes long.
 Data: <0 &#173;&#212;&#246;           > 30 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024878F3F590, 16 bytes long.
 Data: <&#224; &#173;&#212;&#246;           > E0 02 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024878F3F310, 16 bytes long.
 Data: <  &#173;&#212;&#246;           > 10 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024878F3F130, 16 bytes long.
 Data: <p &#173;&#212;&#246;           > 70 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024878F3E910, 16 bytes long.
 Data: < &#192;&#171;&#212;&#246;           > 18 C0 AB D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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