Task 38640564

Name tnks2_A04_A22_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND6086_0
Workunit 31587898
Created 1 May 2026, 16:45:34 UTC
Sent 1 May 2026, 16:45:37 UTC
Report deadline 6 May 2026, 16:45:37 UTC
Received 2 May 2026, 19:20:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 6 hours 49 min 39 sec
CPU time 6 hours 0 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.48 MB
Peak swap size 2.00 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:32:17 (6624): wrapper (7.9.26016): starting
06:32:18 (6624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A22_0.pdb
QB_A04_A22_0.xml
QB_A04_A22.inpcrd
QB_A04_A22_input.yaml
QB_A04_A22.pdb
QB_A04_A22.prmtop
QB_A04_A22_sys.xml
run.bat
run.sh
06:32:21 (6624): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:32:21 (6624): 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\4\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\4\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
13:19:20 (6624): C:/Windows/system32/cmd.exe exited; CPU time 21633.984375
13:19:20 (6624): 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: 246937541 bytes.
Dumping objects ->
{3835252} normal block at 0x000001CAECD4E840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001CAECD4E990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001CAECD4EFB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x000001CAECD4E610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001CAECD4E290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x000001CAECD7AF00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001CAEB2E3480, 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) : {3835162} normal block at 0x000001CAEB2D7DC0, 8 bytes long.
 Data: <  *&#235;&#202;   > 00 00 2A EB CA 01 00 00 
{3834555} normal block at 0x000001CAEB2E2E90, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001CAEB2D7410, 8 bytes long.
 Data: < (&#226;&#236;&#202;   > 20 28 E2 EC CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001CAEB2E0B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CAEB2CAD80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001CAEB2E2020, 16 bytes long.
 Data: <(C.&#235;&#202;           > 28 43 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CAEB2E24D0, 16 bytes long.
 Data: < C.&#235;&#202;           > 00 43 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CAEB2DDA10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001CAEB2E1D50, 16 bytes long.
 Data: <&#216;B.&#235;&#202;           > D8 42 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CAEB2E2570, 16 bytes long.
 Data: <&#176;B.&#235;&#202;           > B0 42 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CAEB2E2430, 16 bytes long.
 Data: < B.&#235;&#202;           > 88 42 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CAEB2E2250, 16 bytes long.
 Data: <`B.&#235;&#202;           > 60 42 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CAEB2DC060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001CAEB2E2200, 16 bytes long.
 Data: < &#207;-&#235;&#202;           > 18 CF 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CAEB2DDA70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001CAEB2E2480, 16 bytes long.
 Data: <&#240;&#206;-&#235;&#202;           > F0 CE 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CAEB2E22A0, 16 bytes long.
 Data: <&#200;&#206;-&#235;&#202;           > C8 CE 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CAEB2E1FD0, 16 bytes long.
 Data: <&#160;&#206;-&#235;&#202;           > A0 CE 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CAEB2E1C10, 16 bytes long.
 Data: <x&#206;-&#235;&#202;           > 78 CE 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CAEB2E21B0, 16 bytes long.
 Data: <P&#206;-&#235;&#202;           > 50 CE 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CAEB2E1F80, 16 bytes long.
 Data: <(&#206;-&#235;&#202;           > 28 CE 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CAEB2DD890, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000001CAEB2E2390, 16 bytes long.
 Data: < &#206;-&#235;&#202;           > 00 CE 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CAEB2DCE00, 320 bytes long.
 Data: < #.&#235;&#202;    &#216;-&#235;&#202;   > 90 23 2E EB CA 01 00 00 90 D8 2D EB CA 01 00 00 
{268} normal block at 0x000001CAEB2E2930, 16 bytes long.
 Data: <@B.&#235;&#202;           > 40 42 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CAEB2E1B20, 16 bytes long.
 Data: < B.&#235;&#202;           > 18 42 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CAEB2DD830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001CAEB2E2610, 16 bytes long.
 Data: <&#240;A.&#235;&#202;           > F0 41 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CAEB2DD110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001CAEB2E26B0, 16 bytes long.
 Data: <8A.&#235;&#202;           > 38 41 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CAEB2E2890, 16 bytes long.
 Data: < A.&#235;&#202;           > 10 41 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CAEB2E1CB0, 16 bytes long.
 Data: <&#232;@.&#235;&#202;           > E8 40 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CAEB2E2520, 16 bytes long.
 Data: <&#192;@.&#235;&#202;           > C0 40 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CAEB2E1E40, 16 bytes long.
 Data: < @.&#235;&#202;           > 98 40 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CAEB2E2750, 16 bytes long.
 Data: <p@.&#235;&#202;           > 70 40 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CAEB2E2340, 16 bytes long.
 Data: < &#194;-&#235;&#202;           > 90 C2 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CAEB2DC290, 40 bytes long.
 Data: <@#.&#235;&#202;    &#175;&#215;&#236;&#202;   > 40 23 2E EB CA 01 00 00 00 AF D7 EC CA 01 00 00 
{254} normal block at 0x000001CAEB2E22F0, 16 bytes long.
 Data: <P@.&#235;&#202;           > 50 40 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CAEB2E1EE0, 16 bytes long.
 Data: <(@.&#235;&#202;           > 28 40 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001CAEB2DD7D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001CAEB2E1D00, 16 bytes long.
 Data: < @.&#235;&#202;           > 00 40 2E EB CA 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001CAEB2E4000, 992 bytes long.
 Data: <  .&#235;&#202;   &#208;&#215;-&#235;&#202;   > 00 1D 2E EB CA 01 00 00 D0 D7 2D EB CA 01 00 00 
{86} normal block at 0x000001CAEB2DD290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001CAEB2D7E60, 16 bytes long.
 Data: <&#240;&#191;-&#235;&#202;           > F0 BF 2D EB CA 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001CAEB2DBFF0, 40 bytes long.
 Data: <`~-&#235;&#202;    &#210;-&#235;&#202;   > 60 7E 2D EB CA 01 00 00 90 D2 2D EB CA 01 00 00 
{63} normal block at 0x000001CAEB2D7870, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CAEB2D7D70, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CAEB2D79B0, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CAEB2D7140, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CAEB2D7CD0, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CAEB2D73C0, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CAEB2D7FA0, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001CAEB2D7550, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001CAEB2D7370, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001CAEB2D7D20, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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