Task 38609621

Name hif2a_A20_A19_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND2657_0
Workunit 31562642
Created 15 Apr 2026, 1:17:59 UTC
Sent 15 Apr 2026, 1:17:59 UTC
Report deadline 20 Apr 2026, 1:17:59 UTC
Received 18 Apr 2026, 23:13:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611060
Run time 1 hours 35 min 32 sec
CPU time 1 hours 28 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.79 MB
Peak swap size 12.82 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:38:11 (121492): wrapper (7.9.26016): starting
14:38:11 (121492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
14:38:12 (121492): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:38:12 (121492): 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
16:12:58 (121492): C:/Windows/system32/cmd.exe exited; CPU time 5309.968750
16:12:58 (121492): 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: 112751389 bytes.
Dumping objects ->
{3835510} normal block at 0x000001971FCB0110, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001971FCB0030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000001971FCB0730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000001971FCB03B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001971FCB0420, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x0000019721A95D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000019721AAE5D0, 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) : {3835421} normal block at 0x000001971FCAD0E0, 8 bytes long.
 Data: <  2 &#151;   > 00 00 32 20 97 01 00 00 
{3834680} normal block at 0x0000019721AAEAA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001971FCAD4A0, 8 bytes long.
 Data: < &#216;&#201; &#151;   > 20 D8 C9 1F 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001971FCA2360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001971FC9E990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001971FCB5860, 16 bytes long.
 Data: <Xe&#203; &#151;           > 58 65 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001971FCB5540, 16 bytes long.
 Data: <0e&#203; &#151;           > 30 65 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001971FCB13A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001971FCB5400, 16 bytes long.
 Data: < e&#203; &#151;           > 08 65 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001971FCB6080, 16 bytes long.
 Data: <&#224;d&#203; &#151;           > E0 64 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001971FCB56D0, 16 bytes long.
 Data: <&#184;d&#203; &#151;           > B8 64 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001971FCB53B0, 16 bytes long.
 Data: < d&#203; &#151;           > 90 64 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001971FCB0340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001971FCB6030, 16 bytes long.
 Data: <&#168; &#202; &#151;           > A8 15 CA 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001971FCB0F20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001971FCB5B80, 16 bytes long.
 Data: <  &#202; &#151;           > 80 15 CA 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001971FCB5FE0, 16 bytes long.
 Data: <X &#202; &#151;           > 58 15 CA 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001971FCB5F90, 16 bytes long.
 Data: <0 &#202; &#151;           > 30 15 CA 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001971FCB5EF0, 16 bytes long.
 Data: <  &#202; &#151;           > 08 15 CA 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001971FCB58B0, 16 bytes long.
 Data: <&#224; &#202; &#151;           > E0 14 CA 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001971FCB59A0, 16 bytes long.
 Data: <&#184; &#202; &#151;           > B8 14 CA 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001971FCB1340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001971FCB5EA0, 16 bytes long.
 Data: <  &#202; &#151;           > 90 14 CA 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001971FCA1490, 320 bytes long.
 Data: <&#160;^&#203; &#151;   @ &#203; &#151;   > A0 5E CB 1F 97 01 00 00 40 13 CB 1F 97 01 00 00 
{276} normal block at 0x000001971FCB5310, 16 bytes long.
 Data: <pd&#203; &#151;           > 70 64 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001971FCB52C0, 16 bytes long.
 Data: <Hd&#203; &#151;           > 48 64 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001971FCB12E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001971FCB5F40, 16 bytes long.
 Data: < d&#203; &#151;           > 20 64 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001971FCB0AA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001971FCB5450, 16 bytes long.
 Data: <hc&#203; &#151;           > 68 63 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001971FCB54A0, 16 bytes long.
 Data: <@c&#203; &#151;           > 40 63 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001971FCB5D60, 16 bytes long.
 Data: < c&#203; &#151;           > 18 63 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001971FCB5270, 16 bytes long.
 Data: <&#240;b&#203; &#151;           > F0 62 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001971FCB5C70, 16 bytes long.
 Data: <&#200;b&#203; &#151;           > C8 62 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001971FCB5BD0, 16 bytes long.
 Data: <&#160;b&#203; &#151;           > A0 62 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001971FCB5D10, 16 bytes long.
 Data: <` &#203; &#151;           > 60 02 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001971FCB0260, 40 bytes long.
 Data: < ]&#203; &#151;   @]&#169;!&#151;   > 10 5D CB 1F 97 01 00 00 40 5D A9 21 97 01 00 00 
{262} normal block at 0x000001971FCB5950, 16 bytes long.
 Data: < b&#203; &#151;           > 80 62 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001971FCB5E00, 16 bytes long.
 Data: <Xb&#203; &#151;           > 58 62 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001971FCB0EC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001971FCB5E50, 16 bytes long.
 Data: <0b&#203; &#151;           > 30 62 CB 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001971FCB6230, 992 bytes long.
 Data: <P^&#203; &#151;   &#192; &#203; &#151;   > 50 5E CB 1F 97 01 00 00 C0 0E CB 1F 97 01 00 00 
{94} normal block at 0x000001971FCB0C80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001971FCAD180, 16 bytes long.
 Data: <&#176;&#228;&#201; &#151;           > B0 E4 C9 1F 97 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001971FC9E4B0, 40 bytes long.
 Data: < &#209;&#202; &#151;     &#203; &#151;   > 80 D1 CA 1F 97 01 00 00 80 0C CB 1F 97 01 00 00 
{71} normal block at 0x000001971FCAD680, 16 bytes long.
 Data: < &#234;&#212;(&#246;           > 80 EA D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001971FCACFA0, 16 bytes long.
 Data: <@&#233;&#212;(&#246;           > 40 E9 D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001971FCAD720, 16 bytes long.
 Data: <&#248;W&#209;(&#246;           > F8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001971FCAD630, 16 bytes long.
 Data: <&#216;W&#209;(&#246;           > D8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001971FCAD3B0, 16 bytes long.
 Data: <P &#209;(&#246;           > 50 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001971FCADB80, 16 bytes long.
 Data: <0 &#209;(&#246;           > 30 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001971FCACF00, 16 bytes long.
 Data: <&#224; &#209;(&#246;           > E0 02 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001971FCAD2C0, 16 bytes long.
 Data: <  &#209;(&#246;           > 10 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001971FCADA90, 16 bytes long.
 Data: <p &#209;(&#246;           > 70 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001971FCAD4F0, 16 bytes long.
 Data: < &#192;&#207;(&#246;           > 18 C0 CF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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