Task 38615052

Name p38_A27_A32_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND8762_1
Workunit 31566398
Created 17 Apr 2026, 16:06:38 UTC
Sent 17 Apr 2026, 16:06:42 UTC
Report deadline 22 Apr 2026, 16:06:42 UTC
Received 18 Apr 2026, 0:15:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 3 hours 20 min 48 sec
CPU time 3 hours 20 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.65 MB
Peak swap size 8.52 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:55:12 (18180): wrapper (7.9.26016): starting
22:55:12 (18180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_0.pdb
QB_A27_A32_0.xml
QB_A27_A32.inpcrd
QB_A27_A32_input.yaml
QB_A27_A32.pdb
QB_A27_A32.prmtop
QB_A27_A32_sys.xml
run.bat
run.sh
22:55:13 (18180): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:55:13 (18180): 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\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 'C:\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
02:14:50 (18180): C:/Windows/system32/cmd.exe exited; CPU time 12048.343750
02:14:50 (18180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 157854043 bytes.
Dumping objects ->
{3835298} normal block at 0x00000197E91345A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000197E7465230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000197E74651C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x00000197E7465000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000197E7464EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x00000197E90DB320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000197E744DDB0, 235 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) : {3835209} normal block at 0x00000197E745D4D0, 8 bytes long.
 Data: <  A&#231;&#151;   > 00 00 41 E7 97 01 00 00 
{3834587} normal block at 0x00000197E744DC80, 235 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 0x00000197E745D2F0, 8 bytes long.
 Data: <0&#225;&#254;&#232;&#151;   > 30 E1 FE E8 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000197E7451610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000197E7452860, 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 0x00000197E74667C0, 16 bytes long.
 Data: <8mF&#231;&#151;           > 38 6D 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000197E7466860, 16 bytes long.
 Data: < mF&#231;&#151;           > 10 6D 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000197E74611C0, 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 0x00000197E7466950, 16 bytes long.
 Data: <&#232;lF&#231;&#151;           > E8 6C 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000197E7465FA0, 16 bytes long.
 Data: <&#192;lF&#231;&#151;           > C0 6C 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000197E7465A50, 16 bytes long.
 Data: < lF&#231;&#151;           > 98 6C 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000197E7465F00, 16 bytes long.
 Data: <plF&#231;&#151;           > 70 6C 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000197E7465310, 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 0x00000197E7465AF0, 16 bytes long.
 Data: <&#184;&#244;D&#231;&#151;           > B8 F4 44 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000197E7461100, 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 0x00000197E74668B0, 16 bytes long.
 Data: < &#244;D&#231;&#151;           > 90 F4 44 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000197E74661D0, 16 bytes long.
 Data: <h&#244;D&#231;&#151;           > 68 F4 44 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000197E7465EB0, 16 bytes long.
 Data: <@&#244;D&#231;&#151;           > 40 F4 44 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000197E7466180, 16 bytes long.
 Data: < &#244;D&#231;&#151;           > 18 F4 44 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000197E7466770, 16 bytes long.
 Data: <&#240;&#243;D&#231;&#151;           > F0 F3 44 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000197E7466450, 16 bytes long.
 Data: <&#200;&#243;D&#231;&#151;           > C8 F3 44 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000197E7461DC0, 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 0x00000197E7466270, 16 bytes long.
 Data: <&#160;&#243;D&#231;&#151;           > A0 F3 44 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000197E744F3A0, 320 bytes long.
 Data: <pbF&#231;&#151;   &#192; F&#231;&#151;   > 70 62 46 E7 97 01 00 00 C0 1D 46 E7 97 01 00 00 
{275} normal block at 0x00000197E74664F0, 16 bytes long.
 Data: <PlF&#231;&#151;           > 50 6C 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000197E7465E60, 16 bytes long.
 Data: <(lF&#231;&#151;           > 28 6C 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000197E7461520, 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 0x00000197E7465F50, 16 bytes long.
 Data: < lF&#231;&#151;           > 00 6C 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000197E7461820, 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 0x00000197E74660E0, 16 bytes long.
 Data: <HkF&#231;&#151;           > 48 6B 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000197E74669A0, 16 bytes long.
 Data: < kF&#231;&#151;           > 20 6B 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000197E7466720, 16 bytes long.
 Data: <&#248;jF&#231;&#151;           > F8 6A 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000197E7465D70, 16 bytes long.
 Data: <&#208;jF&#231;&#151;           > D0 6A 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000197E74666D0, 16 bytes long.
 Data: <&#168;jF&#231;&#151;           > A8 6A 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000197E74663B0, 16 bytes long.
 Data: < jF&#231;&#151;           > 80 6A 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000197E7465E10, 16 bytes long.
 Data: <&#160;RF&#231;&#151;           > A0 52 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000197E74652A0, 40 bytes long.
 Data: < ^F&#231;&#151;    &#179; &#233;&#151;   > 10 5E 46 E7 97 01 00 00 20 B3 0D E9 97 01 00 00 
{261} normal block at 0x00000197E74664A0, 16 bytes long.
 Data: <`jF&#231;&#151;           > 60 6A 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000197E7465DC0, 16 bytes long.
 Data: <8jF&#231;&#151;           > 38 6A 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000197E74618E0, 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 0x00000197E7466090, 16 bytes long.
 Data: < jF&#231;&#151;           > 10 6A 46 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000197E7466A10, 992 bytes long.
 Data: < `F&#231;&#151;   &#224; F&#231;&#151;   > 90 60 46 E7 97 01 00 00 E0 18 46 E7 97 01 00 00 
{93} normal block at 0x00000197E7460FE0, 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 0x00000197E745DF20, 16 bytes long.
 Data: <&#176;&#225;D&#231;&#151;           > B0 E1 44 E7 97 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000197E744E1B0, 40 bytes long.
 Data: < &#223;E&#231;&#151;   &#224; F&#231;&#151;   > 20 DF 45 E7 97 01 00 00 E0 0F 46 E7 97 01 00 00 
{70} normal block at 0x00000197E745E150, 16 bytes long.
 Data: < &#234;&#250;Z&#246;           > 80 EA FA 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000197E745DED0, 16 bytes long.
 Data: <@&#233;&#250;Z&#246;           > 40 E9 FA 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000197E745DA70, 16 bytes long.
 Data: <&#248;W&#247;Z&#246;           > F8 57 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000197E745D6B0, 16 bytes long.
 Data: <&#216;W&#247;Z&#246;           > D8 57 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000197E745DA20, 16 bytes long.
 Data: <P &#247;Z&#246;           > 50 04 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000197E745DF70, 16 bytes long.
 Data: <0 &#247;Z&#246;           > 30 04 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000197E745DC50, 16 bytes long.
 Data: <&#224; &#247;Z&#246;           > E0 02 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000197E745DFC0, 16 bytes long.
 Data: <  &#247;Z&#246;           > 10 04 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000197E745DB60, 16 bytes long.
 Data: <p &#247;Z&#246;           > 70 04 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000197E745DD40, 16 bytes long.
 Data: < &#192;&#245;Z&#246;           > 18 C0 F5 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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