Task 38623055

Name p38_A03_A08_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND1543_1
Workunit 31572809
Created 21 Apr 2026, 4:30:39 UTC
Sent 21 Apr 2026, 4:30:45 UTC
Report deadline 26 Apr 2026, 4:30:45 UTC
Received 21 Apr 2026, 13:17:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 4 hours 43 min 38 sec
CPU time 4 hours 43 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.64 MB
Peak swap size 13.18 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:35:17 (25076): wrapper (7.9.26016): starting
01:35:17 (25076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A08_0.pdb
QB_A03_A08_0.xml
QB_A03_A08.inpcrd
QB_A03_A08_input.yaml
QB_A03_A08.pdb
QB_A03_A08.prmtop
QB_A03_A08_sys.xml
run.bat
run.sh
01:35:18 (25076): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:35:18 (25076): 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:\ProgramData\BOINC\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:\ProgramData\BOINC\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
06:16:29 (25076): C:/Windows/system32/cmd.exe exited; CPU time 17018.000000
06:16:29 (25076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 220238901 bytes.
Dumping objects ->
{3835320} normal block at 0x000001CC4EE29310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000001CC4EE28C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001CC4EE291C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000001CC4D0D4AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001CC4D0D50F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001CC4EE38280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001CC4D0FA920, 155 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) : {3835231} normal block at 0x000001CC4D0CD400, 8 bytes long.
 Data: <  ZM&#204;   > 00 00 5A 4D CC 01 00 00 
{3834583} normal block at 0x000001CC4D0FA5A0, 155 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 0x000001CC4D0CD7C0, 8 bytes long.
 Data: <pZ&#236;N&#204;   > 70 5A EC 4E CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CC4D0C0BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CC4D0C1AE0, 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 0x000001CC4D0D6070, 16 bytes long.
 Data: <Xi M&#204;           > 58 69 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CC4D0D5D00, 16 bytes long.
 Data: <0i M&#204;           > 30 69 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CC4D0D1630, 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 0x000001CC4D0D5E40, 16 bytes long.
 Data: < i M&#204;           > 08 69 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CC4D0D6110, 16 bytes long.
 Data: <&#224;h M&#204;           > E0 68 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CC4D0D60C0, 16 bytes long.
 Data: <&#184;h M&#204;           > B8 68 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CC4D0D5670, 16 bytes long.
 Data: < h M&#204;           > 90 68 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CC4D0D4BB0, 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 0x000001CC4D0D59E0, 16 bytes long.
 Data: < &#243; M&#204;           > 08 F3 0B 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CC4D0D0D30, 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 0x000001CC4D0D5F80, 16 bytes long.
 Data: <&#224;&#242; M&#204;           > E0 F2 0B 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CC4D0D5BC0, 16 bytes long.
 Data: <&#184;&#242; M&#204;           > B8 F2 0B 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CC4D0D6340, 16 bytes long.
 Data: < &#242; M&#204;           > 90 F2 0B 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CC4D0D5B70, 16 bytes long.
 Data: <h&#242; M&#204;           > 68 F2 0B 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CC4D0D5990, 16 bytes long.
 Data: <@&#242; M&#204;           > 40 F2 0B 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CC4D0D57B0, 16 bytes long.
 Data: < &#242; M&#204;           > 18 F2 0B 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CC4D0D0C10, 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 0x000001CC4D0D5710, 16 bytes long.
 Data: <&#240;&#241; M&#204;           > F0 F1 0B 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CC4D0BF1F0, 320 bytes long.
 Data: < W M&#204;      M&#204;   > 10 57 0D 4D CC 01 00 00 10 0C 0D 4D CC 01 00 00 
{275} normal block at 0x000001CC4D0D5CB0, 16 bytes long.
 Data: <ph M&#204;           > 70 68 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CC4D0D62F0, 16 bytes long.
 Data: <Hh M&#204;           > 48 68 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CC4D0D0FD0, 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 0x000001CC4D0D65C0, 16 bytes long.
 Data: < h M&#204;           > 20 68 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CC4D0D0F10, 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 0x000001CC4D0D6250, 16 bytes long.
 Data: <hg M&#204;           > 68 67 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CC4D0D62A0, 16 bytes long.
 Data: <@g M&#204;           > 40 67 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CC4D0D58A0, 16 bytes long.
 Data: < g M&#204;           > 18 67 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CC4D0D5AD0, 16 bytes long.
 Data: <&#240;f M&#204;           > F0 66 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CC4D0D5E90, 16 bytes long.
 Data: <&#200;f M&#204;           > C8 66 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CC4D0D5A80, 16 bytes long.
 Data: <&#160;f M&#204;           > A0 66 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CC4D0D6390, 16 bytes long.
 Data: <@K M&#204;           > 40 4B 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CC4D0D4B40, 40 bytes long.
 Data: < c M&#204;    &#130;&#227;N&#204;   > 90 63 0D 4D CC 01 00 00 80 82 E3 4E CC 01 00 00 
{261} normal block at 0x000001CC4D0D5B20, 16 bytes long.
 Data: < f M&#204;           > 80 66 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CC4D0D6520, 16 bytes long.
 Data: <Xf M&#204;           > 58 66 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CC4D0D0E50, 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 0x000001CC4D0D64D0, 16 bytes long.
 Data: <0f M&#204;           > 30 66 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CC4D0D6630, 992 bytes long.
 Data: <&#208;d M&#204;   P  M&#204;   > D0 64 0D 4D CC 01 00 00 50 0E 0D 4D CC 01 00 00 
{93} normal block at 0x000001CC4D0D14B0, 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 0x000001CC4D0CD950, 16 bytes long.
 Data: <`Q M&#204;           > 60 51 0D 4D CC 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CC4D0D5160, 40 bytes long.
 Data: <P&#217; M&#204;   &#176;  M&#204;   > 50 D9 0C 4D CC 01 00 00 B0 14 0D 4D CC 01 00 00 
{70} normal block at 0x000001CC4D0CD0E0, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CC4D0CD090, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CC4D0CD1D0, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CC4D0CD770, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CC4D0CDCC0, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CC4D0CD3B0, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CC4D0CDB30, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CC4D0CD360, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CC4D0CD180, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CC4D0CCFA0, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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