Task 38612049

Name p38_A24_A33_r0_2-QUICO_ATM_OpenFF_p38-2-6-RND7976_0
Workunit 31564699
Created 16 Apr 2026, 2:34:54 UTC
Sent 16 Apr 2026, 2:34:58 UTC
Report deadline 21 Apr 2026, 2:34:58 UTC
Received 16 Apr 2026, 13:18:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 52 min 23 sec
CPU time 6 hours 8 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.56 MB
Peak swap size 12.90 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:24:04 (12344): wrapper (7.9.26016): starting
01:24:04 (12344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A33_0.pdb
QB_A24_A33_0.xml
QB_A24_A33.inpcrd
QB_A24_A33_input.yaml
QB_A24_A33.pdb
QB_A24_A33.prmtop
QB_A24_A33_sys.xml
run.bat
run.sh
01:24:05 (12344): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:24:05 (12344): 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
08:15:45 (12344): C:/Windows/system32/cmd.exe exited; CPU time 22126.140625
08:15:45 (12344): 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: 305984353 bytes.
Dumping objects ->
{3835566} normal block at 0x0000027AFF563F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000027AFF563D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000027AFF563F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000027AFF563A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000027AFF563EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000027AFFED5B40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000027AFF54B730, 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) : {3835477} normal block at 0x0000027AFF55D6B0, 8 bytes long.
 Data: <  Q&#255;z   > 00 00 51 FF 7A 02 00 00 
{3834701} normal block at 0x0000027AFF54B860, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000027AFF55DA20, 8 bytes long.
 Data: <&#176;&#212;T&#255;z   > B0 D4 54 FF 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000027AFF550B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027AFF552190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000027AFF5647C0, 16 bytes long.
 Data: <&#184;]V&#255;z           > B8 5D 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027AFF565620, 16 bytes long.
 Data: < ]V&#255;z           > 90 5D 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027AFF5603F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000027AFF564AE0, 16 bytes long.
 Data: <h]V&#255;z           > 68 5D 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027AFF564C70, 16 bytes long.
 Data: <@]V&#255;z           > 40 5D 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027AFF5653A0, 16 bytes long.
 Data: < ]V&#255;z           > 18 5D 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027AFF565260, 16 bytes long.
 Data: <&#240;\V&#255;z           > F0 5C 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027AFF54F080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000027AFF564FE0, 16 bytes long.
 Data: < &#240;T&#255;z           > 18 F0 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027AFF561170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000027AFF565580, 16 bytes long.
 Data: <&#240;&#239;T&#255;z           > F0 EF 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027AFF565530, 16 bytes long.
 Data: <&#200;&#239;T&#255;z           > C8 EF 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027AFF565170, 16 bytes long.
 Data: <&#160;&#239;T&#255;z           > A0 EF 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027AFF565030, 16 bytes long.
 Data: <x&#239;T&#255;z           > 78 EF 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027AFF564E00, 16 bytes long.
 Data: <P&#239;T&#255;z           > 50 EF 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027AFF564C20, 16 bytes long.
 Data: <(&#239;T&#255;z           > 28 EF 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027AFF560870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000027AFF5650D0, 16 bytes long.
 Data: < &#239;T&#255;z           > 00 EF 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027AFF54EF00, 320 bytes long.
 Data: <&#208;PV&#255;z   p V&#255;z   > D0 50 56 FF 7A 02 00 00 70 08 56 FF 7A 02 00 00 
{272} normal block at 0x0000027AFF564A90, 16 bytes long.
 Data: <&#208;\V&#255;z           > D0 5C 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027AFF565300, 16 bytes long.
 Data: <&#168;\V&#255;z           > A8 5C 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027AFF5610B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000027AFF564860, 16 bytes long.
 Data: < \V&#255;z           > 80 5C 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027AFF5606F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000027AFF564720, 16 bytes long.
 Data: <&#200;[V&#255;z           > C8 5B 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027AFF564A40, 16 bytes long.
 Data: <&#160;[V&#255;z           > A0 5B 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027AFF5649F0, 16 bytes long.
 Data: <x[V&#255;z           > 78 5B 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027AFF5652B0, 16 bytes long.
 Data: <P[V&#255;z           > 50 5B 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027AFF565210, 16 bytes long.
 Data: <([V&#255;z           > 28 5B 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027AFF5646D0, 16 bytes long.
 Data: < [V&#255;z           > 00 5B 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027AFF565440, 16 bytes long.
 Data: < &#236;T&#255;z           > 20 EC 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027AFF54EC20, 40 bytes long.
 Data: <@TV&#255;z   @[&#237;&#255;z   > 40 54 56 FF 7A 02 00 00 40 5B ED FF 7A 02 00 00 
{258} normal block at 0x0000027AFF564B80, 16 bytes long.
 Data: <&#224;ZV&#255;z           > E0 5A 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027AFF565350, 16 bytes long.
 Data: <&#184;ZV&#255;z           > B8 5A 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027AFF561230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000027AFF564BD0, 16 bytes long.
 Data: < ZV&#255;z           > 90 5A 56 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027AFF565A90, 992 bytes long.
 Data: <&#208;KV&#255;z   0 V&#255;z   > D0 4B 56 FF 7A 02 00 00 30 12 56 FF 7A 02 00 00 
{90} normal block at 0x0000027AFF560C30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000027AFF55D610, 16 bytes long.
 Data: <&#176;&#195;T&#255;z           > B0 C3 54 FF 7A 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000027AFF54C3B0, 40 bytes long.
 Data: < &#214;U&#255;z   0 V&#255;z   > 10 D6 55 FF 7A 02 00 00 30 0C 56 FF 7A 02 00 00 
{67} normal block at 0x0000027AFF55D930, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027AFF55DCA0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027AFF55CDF0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027AFF55DB60, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027AFF55D570, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027AFF55D5C0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027AFF55D890, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027AFF55DC50, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027AFF55D4D0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027AFF55D070, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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