Task 38610860

Name p38_A08_A01_r0_2-QUICO_ATM_OpenFF_p38-4-6-RND4164_0
Workunit 31563684
Created 15 Apr 2026, 13:43:18 UTC
Sent 15 Apr 2026, 13:43:20 UTC
Report deadline 20 Apr 2026, 13:43:20 UTC
Received 15 Apr 2026, 19:05:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 3 hours 51 min 53 sec
CPU time 3 hours 51 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.58 MB
Peak swap size 8.45 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:18:03 (18500): wrapper (7.9.26016): starting
17:18:03 (18500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A01_0.pdb
QB_A08_A01_0.xml
QB_A08_A01.inpcrd
QB_A08_A01_input.yaml
QB_A08_A01.pdb
QB_A08_A01.prmtop
QB_A08_A01_sys.xml
run.bat
run.sh
17:18:04 (18500): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:18:04 (18500): 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 'D:\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 'D:\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
21:03:20 (18500): C:/Windows/system32/cmd.exe exited; CPU time 13913.812500
21:03:20 (18500): 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: 216406269 bytes.
Dumping objects ->
{3835230} normal block at 0x0000023BB57DC980, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000023BB57DD1D0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000023BB57DD6A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x0000023BB3BA4650, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000023BB3BA4B90, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x0000023BB582BD30, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x0000023BB58795D0, 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) : {3835141} normal block at 0x0000023BB3B9D870, 8 bytes long.
 Data: <  &#177;&#179;;   > 00 00 B1 B3 3B 02 00 00 
{3834541} normal block at 0x0000023BB5879050, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833960} normal block at 0x0000023BB3B9DAF0, 8 bytes long.
 Data: < T &#181;;   > 10 54 88 B5 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023BB3B91100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023BB3B917F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023BB3BA5310, 16 bytes long.
 Data: <hd&#186;&#179;;           > 68 64 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023BB3BA5590, 16 bytes long.
 Data: <@d&#186;&#179;;           > 40 64 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023BB3B9FB30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023BB3BA6080, 16 bytes long.
 Data: < d&#186;&#179;;           > 18 64 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023BB3BA6030, 16 bytes long.
 Data: <&#240;c&#186;&#179;;           > F0 63 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023BB3BA58B0, 16 bytes long.
 Data: <&#200;c&#186;&#179;;           > C8 63 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023BB3BA5720, 16 bytes long.
 Data: <&#160;c&#186;&#179;;           > A0 63 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023BB3BA4730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023BB3BA5270, 16 bytes long.
 Data: <&#168;&#237;&#184;&#179;;           > A8 ED B8 B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023BB3B9FE30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023BB3BA5450, 16 bytes long.
 Data: < &#237;&#184;&#179;;           > 80 ED B8 B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023BB3BA5540, 16 bytes long.
 Data: <X&#237;&#184;&#179;;           > 58 ED B8 B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023BB3BA5FE0, 16 bytes long.
 Data: <0&#237;&#184;&#179;;           > 30 ED B8 B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023BB3BA5F90, 16 bytes long.
 Data: < &#237;&#184;&#179;;           > 08 ED B8 B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023BB3BA5F40, 16 bytes long.
 Data: <&#224;&#236;&#184;&#179;;           > E0 EC B8 B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023BB3BA52C0, 16 bytes long.
 Data: <&#184;&#236;&#184;&#179;;           > B8 EC B8 B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023BB3B9FDD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023BB3BA54F0, 16 bytes long.
 Data: < &#236;&#184;&#179;;           > 90 EC B8 B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023BB3B8EC90, 320 bytes long.
 Data: <&#240;T&#186;&#179;;   &#208;&#253;&#185;&#179;;   > F0 54 BA B3 3B 02 00 00 D0 FD B9 B3 3B 02 00 00 
{273} normal block at 0x0000023BB3BA5A40, 16 bytes long.
 Data: < c&#186;&#179;;           > 80 63 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023BB3BA5D10, 16 bytes long.
 Data: <Xc&#186;&#179;;           > 58 63 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023BB3B9F9B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000023BB3BA5C20, 16 bytes long.
 Data: <0c&#186;&#179;;           > 30 63 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023BB3B9F650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000023BB3BA5950, 16 bytes long.
 Data: <xb&#186;&#179;;           > 78 62 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023BB3BA60D0, 16 bytes long.
 Data: <Pb&#186;&#179;;           > 50 62 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023BB3BA55E0, 16 bytes long.
 Data: <(b&#186;&#179;;           > 28 62 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023BB3BA5CC0, 16 bytes long.
 Data: < b&#186;&#179;;           > 00 62 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023BB3BA5680, 16 bytes long.
 Data: <&#216;a&#186;&#179;;           > D8 61 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023BB3BA5D60, 16 bytes long.
 Data: <&#176;a&#186;&#179;;           > B0 61 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023BB3BA59A0, 16 bytes long.
 Data: <&#176;J&#186;&#179;;           > B0 4A BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023BB3BA4AB0, 40 bytes long.
 Data: <&#160;Y&#186;&#179;;   0&#189;&#130;&#181;;   > A0 59 BA B3 3B 02 00 00 30 BD 82 B5 3B 02 00 00 
{259} normal block at 0x0000023BB3BA5630, 16 bytes long.
 Data: < a&#186;&#179;;           > 90 61 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023BB3BA5220, 16 bytes long.
 Data: <ha&#186;&#179;;           > 68 61 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023BB3B9FCB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023BB3BA5E50, 16 bytes long.
 Data: <@a&#186;&#179;;           > 40 61 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023BB3BA6140, 992 bytes long.
 Data: <P^&#186;&#179;;   &#176;&#252;&#185;&#179;;   > 50 5E BA B3 3B 02 00 00 B0 FC B9 B3 3B 02 00 00 
{91} normal block at 0x0000023BB3B9F8F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000023BB3B9DC80, 16 bytes long.
 Data: <&#192;F&#186;&#179;;           > C0 46 BA B3 3B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023BB3BA46C0, 40 bytes long.
 Data: < &#220;&#185;&#179;;   &#240;&#248;&#185;&#179;;   > 80 DC B9 B3 3B 02 00 00 F0 F8 B9 B3 3B 02 00 00 
{68} normal block at 0x0000023BB3B9D4B0, 16 bytes long.
 Data: < &#234;&#171;G&#247;           > 80 EA AB 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023BB3B9D6E0, 16 bytes long.
 Data: <@&#233;&#171;G&#247;           > 40 E9 AB 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023BB3B9CE70, 16 bytes long.
 Data: <&#248;W&#168;G&#247;           > F8 57 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023BB3B9D460, 16 bytes long.
 Data: <&#216;W&#168;G&#247;           > D8 57 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023BB3B9D9B0, 16 bytes long.
 Data: <P &#168;G&#247;           > 50 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023BB3B9D410, 16 bytes long.
 Data: <0 &#168;G&#247;           > 30 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023BB3B9DAA0, 16 bytes long.
 Data: <&#224; &#168;G&#247;           > E0 02 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023BB3B9D2D0, 16 bytes long.
 Data: <  &#168;G&#247;           > 10 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023BB3B9D690, 16 bytes long.
 Data: <p &#168;G&#247;           > 70 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023BB3B9D8C0, 16 bytes long.
 Data: < &#192;&#166;G&#247;           > 18 C0 A6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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