Task 38620794

Name hif2a_2_A27_A12_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND2961_0
Workunit 31571904
Created 19 Apr 2026, 12:21:42 UTC
Sent 19 Apr 2026, 12:21:47 UTC
Report deadline 24 Apr 2026, 12:21:47 UTC
Received 20 Apr 2026, 12:03:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 33 min 16 sec
CPU time 1 hours 31 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.76 MB
Peak swap size 9.62 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:02:20 (13560): wrapper (7.9.26016): starting
14:02:20 (13560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
14:02:21 (13560): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:02:21 (13560): 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\15\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\15\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
15:34:59 (13560): C:/Windows/system32/cmd.exe exited; CPU time 5492.406250
15:34:59 (13560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 121826097 bytes.
Dumping objects ->
{3835547} normal block at 0x0000016CCEEB4D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x0000016CCEEB4D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x0000016CCEEB5340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x0000016CCEEB4E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000016CCEEB4C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x0000016CD0D18280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x0000016CD0D2E9D0, 102 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) : {3835458} normal block at 0x0000016CCEEAD650, 8 bytes long.
 Data: <  5&#207;l   > 00 00 35 CF 6C 01 00 00 
{3834685} normal block at 0x0000016CD0D2F630, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000016CCEEAE140, 8 bytes long.
 Data: <Pk&#218;&#208;l   > 50 6B DA D0 6C 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016CCEEA1960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016CCEE9F4C0, 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 0x0000016CCEEB6020, 16 bytes long.
 Data: <8k&#235;&#206;l           > 38 6B EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016CCEEB6610, 16 bytes long.
 Data: < k&#235;&#206;l           > 10 6B EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016CCEEAFC80, 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 0x0000016CCEEB5D50, 16 bytes long.
 Data: <&#232;j&#235;&#206;l           > E8 6A EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016CCEEB5C60, 16 bytes long.
 Data: <&#192;j&#235;&#206;l           > C0 6A EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016CCEEB6160, 16 bytes long.
 Data: < j&#235;&#206;l           > 98 6A EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016CCEEB6110, 16 bytes long.
 Data: <pj&#235;&#206;l           > 70 6A EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016CCEEB4F50, 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 0x0000016CCEEB5990, 16 bytes long.
 Data: <&#248; &#234;&#206;l           > F8 0C EA CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016CCEEAFF20, 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 0x0000016CCEEB5C10, 16 bytes long.
 Data: <&#208; &#234;&#206;l           > D0 0C EA CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016CCEEB6250, 16 bytes long.
 Data: <&#168; &#234;&#206;l           > A8 0C EA CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016CCEEB5BC0, 16 bytes long.
 Data: <  &#234;&#206;l           > 80 0C EA CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016CCEEB60C0, 16 bytes long.
 Data: <X &#234;&#206;l           > 58 0C EA CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016CCEEB58F0, 16 bytes long.
 Data: <0 &#234;&#206;l           > 30 0C EA CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016CCEEB5FD0, 16 bytes long.
 Data: <  &#234;&#206;l           > 08 0C EA CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016CCEEB03A0, 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 0x0000016CCEEB64D0, 16 bytes long.
 Data: <&#224; &#234;&#206;l           > E0 0B EA CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016CCEEA0BE0, 320 bytes long.
 Data: <&#208;d&#235;&#206;l   &#160; &#235;&#206;l   > D0 64 EB CE 6C 01 00 00 A0 03 EB CE 6C 01 00 00 
{277} normal block at 0x0000016CCEEB5E90, 16 bytes long.
 Data: <Pj&#235;&#206;l           > 50 6A EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016CCEEB5A30, 16 bytes long.
 Data: <(j&#235;&#206;l           > 28 6A EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016CCEEAF9E0, 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 0x0000016CCEEB6480, 16 bytes long.
 Data: < j&#235;&#206;l           > 00 6A EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016CCEEAFC20, 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 0x0000016CCEEB5CB0, 16 bytes long.
 Data: <Hi&#235;&#206;l           > 48 69 EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016CCEEB6570, 16 bytes long.
 Data: < i&#235;&#206;l           > 20 69 EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016CCEEB6750, 16 bytes long.
 Data: <&#248;h&#235;&#206;l           > F8 68 EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016CCEEB5B20, 16 bytes long.
 Data: <&#208;h&#235;&#206;l           > D0 68 EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016CCEEB62A0, 16 bytes long.
 Data: <&#168;h&#235;&#206;l           > A8 68 EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016CCEEB62F0, 16 bytes long.
 Data: < h&#235;&#206;l           > 80 68 EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016CCEEB63E0, 16 bytes long.
 Data: <&#176;L&#235;&#206;l           > B0 4C EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016CCEEB4CB0, 40 bytes long.
 Data: <&#224;c&#235;&#206;l    &#130;&#209;&#208;l   > E0 63 EB CE 6C 01 00 00 80 82 D1 D0 6C 01 00 00 
{263} normal block at 0x0000016CCEEB5F80, 16 bytes long.
 Data: <`h&#235;&#206;l           > 60 68 EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016CCEEB6700, 16 bytes long.
 Data: <8h&#235;&#206;l           > 38 68 EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016CCEEAFF80, 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 0x0000016CCEEB5F30, 16 bytes long.
 Data: < h&#235;&#206;l           > 10 68 EB CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016CCEEB6810, 992 bytes long.
 Data: <0_&#235;&#206;l    &#255;&#234;&#206;l   > 30 5F EB CE 6C 01 00 00 80 FF EA CE 6C 01 00 00 
{95} normal block at 0x0000016CCEEB0520, 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 0x0000016CCEEADA10, 16 bytes long.
 Data: <P &#234;&#206;l           > 50 18 EA CE 6C 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000016CCEEA1850, 40 bytes long.
 Data: < &#218;&#234;&#206;l     &#235;&#206;l   > 10 DA EA CE 6C 01 00 00 20 05 EB CE 6C 01 00 00 
{72} normal block at 0x0000016CCEEADD30, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016CCEEADCE0, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016CCEEAD7E0, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016CCEEADC90, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016CCEEAE410, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016CCEEADF60, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016CCEEADEC0, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016CCEEAD920, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016CCEEADAB0, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016CCEEAD9C0, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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