Task 38607383

Name tnks2_A19_A17_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND5093_1
Workunit 31560832
Created 14 Apr 2026, 10:02:16 UTC
Sent 14 Apr 2026, 10:02:36 UTC
Report deadline 19 Apr 2026, 10:02:36 UTC
Received 14 Apr 2026, 13:59:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638150
Run time 3 hours 56 min 9 sec
CPU time 3 hours 0 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,988.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.56 MB
Peak swap size 1.37 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:05:10 (4628): wrapper (7.9.26016): starting
12:05:10 (4628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A17_0.pdb
QB_A19_A17_0.xml
QB_A19_A17.inpcrd
QB_A19_A17_input.yaml
QB_A19_A17.pdb
QB_A19_A17.prmtop
QB_A19_A17_sys.xml
run.bat
run.sh
12:06:41 (4628): Library/usr/bin/tar.exe exited; CPU time 0.062500
12:06:41 (4628): 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\2\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\2\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
15:58:53 (4628): C:/Windows/system32/cmd.exe exited; CPU time 10815.671875
15:58:53 (4628): 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: 154125115 bytes.
Dumping objects ->
{3835221} normal block at 0x00000154D3F1C010, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x00000154D3F1C240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000154D22A4720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x00000154D22A46B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x00000154D22A44F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x00000154D3F66F10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835135} normal block at 0x00000154D3F7DC20, 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) : {3835131} normal block at 0x00000154D229D1D0, 8 bytes long.
 Data: <  &#204;&#211;T   > 00 00 CC D3 54 01 00 00 
{3834533} normal block at 0x00000154D3F7E880, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000154D229CFF0, 8 bytes long.
 Data: <@*&#252;&#211;T   > 40 2A FC D3 54 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000154D2290500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000154D2292270, 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 0x00000154D22A5550, 16 bytes long.
 Data: <h`*&#210;T           > 68 60 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000154D22A54B0, 16 bytes long.
 Data: <@`*&#210;T           > 40 60 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000154D22A0B50, 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 0x00000154D22A4FB0, 16 bytes long.
 Data: < `*&#210;T           > 18 60 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000154D22A4E20, 16 bytes long.
 Data: <&#240;_*&#210;T           > F0 5F 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000154D22A5B40, 16 bytes long.
 Data: <&#200;_*&#210;T           > C8 5F 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000154D22A5190, 16 bytes long.
 Data: <&#160;_*&#210;T           > A0 5F 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000154D22A45D0, 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 0x00000154D22A5140, 16 bytes long.
 Data: <H&#227;(&#210;T           > 48 E3 28 D2 54 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000154D22A0310, 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 0x00000154D22A5CD0, 16 bytes long.
 Data: < &#227;(&#210;T           > 20 E3 28 D2 54 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000154D22A5A50, 16 bytes long.
 Data: <&#248;&#226;(&#210;T           > F8 E2 28 D2 54 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000154D22A50A0, 16 bytes long.
 Data: <&#208;&#226;(&#210;T           > D0 E2 28 D2 54 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000154D22A4F60, 16 bytes long.
 Data: <&#168;&#226;(&#210;T           > A8 E2 28 D2 54 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000154D22A5050, 16 bytes long.
 Data: < &#226;(&#210;T           > 80 E2 28 D2 54 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000154D22A4DD0, 16 bytes long.
 Data: <X&#226;(&#210;T           > 58 E2 28 D2 54 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000154D22A0E50, 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 0x00000154D22A5410, 16 bytes long.
 Data: <0&#226;(&#210;T           > 30 E2 28 D2 54 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000154D228E230, 320 bytes long.
 Data: < T*&#210;T   P *&#210;T   > 10 54 2A D2 54 01 00 00 50 0E 2A D2 54 01 00 00 
{273} normal block at 0x00000154D22A5730, 16 bytes long.
 Data: < _*&#210;T           > 80 5F 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000154D22A5230, 16 bytes long.
 Data: <X_*&#210;T           > 58 5F 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000154D22A0D90, 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 0x00000154D22A5C30, 16 bytes long.
 Data: <0_*&#210;T           > 30 5F 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000154D22A06D0, 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 0x00000154D22A5AF0, 16 bytes long.
 Data: <x^*&#210;T           > 78 5E 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000154D22A5370, 16 bytes long.
 Data: <P^*&#210;T           > 50 5E 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000154D22A53C0, 16 bytes long.
 Data: <(^*&#210;T           > 28 5E 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000154D22A5C80, 16 bytes long.
 Data: < ^*&#210;T           > 00 5E 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000154D22A4F10, 16 bytes long.
 Data: <&#216;]*&#210;T           > D8 5D 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000154D22A4D80, 16 bytes long.
 Data: <&#176;]*&#210;T           > B0 5D 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000154D22A5A00, 16 bytes long.
 Data: <`E*&#210;T           > 60 45 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000154D22A4560, 40 bytes long.
 Data: < Z*&#210;T    o&#246;&#211;T   > 00 5A 2A D2 54 01 00 00 10 6F F6 D3 54 01 00 00 
{259} normal block at 0x00000154D22A5820, 16 bytes long.
 Data: < ]*&#210;T           > 90 5D 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000154D22A5280, 16 bytes long.
 Data: <h]*&#210;T           > 68 5D 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000154D22A0430, 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 0x00000154D22A5BE0, 16 bytes long.
 Data: <@]*&#210;T           > 40 5D 2A D2 54 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000154D22A5D40, 992 bytes long.
 Data: <&#224;[*&#210;T   0 *&#210;T   > E0 5B 2A D2 54 01 00 00 30 04 2A D2 54 01 00 00 
{91} normal block at 0x00000154D22A0DF0, 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 0x00000154D229CEB0, 16 bytes long.
 Data: <0&#248;(&#210;T           > 30 F8 28 D2 54 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000154D228F830, 40 bytes long.
 Data: <&#176;&#206;)&#210;T   &#240; *&#210;T   > B0 CE 29 D2 54 01 00 00 F0 0D 2A D2 54 01 00 00 
{68} normal block at 0x00000154D229CDC0, 16 bytes long.
 Data: < &#234;&#140;.&#246;           > 80 EA 8C 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000154D229D130, 16 bytes long.
 Data: <@&#233;&#140;.&#246;           > 40 E9 8C 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000154D229CD20, 16 bytes long.
 Data: <&#248;W&#137;.&#246;           > F8 57 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000154D229D720, 16 bytes long.
 Data: <&#216;W&#137;.&#246;           > D8 57 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000154D229D900, 16 bytes long.
 Data: <P &#137;.&#246;           > 50 04 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000154D229CCD0, 16 bytes long.
 Data: <0 &#137;.&#246;           > 30 04 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000154D229D8B0, 16 bytes long.
 Data: <&#224; &#137;.&#246;           > E0 02 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000154D229D860, 16 bytes long.
 Data: <  &#137;.&#246;           > 10 04 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000154D229CE60, 16 bytes long.
 Data: <p &#137;.&#246;           > 70 04 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000154D229D810, 16 bytes long.
 Data: < &#192;&#135;.&#246;           > 18 C0 87 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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