Task 38611695

Name tnks2_A12_A06_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND0848_0
Workunit 31564394
Created 15 Apr 2026, 22:25:59 UTC
Sent 15 Apr 2026, 22:26:10 UTC
Report deadline 20 Apr 2026, 22:26:10 UTC
Received 16 Apr 2026, 2:25:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649517
Run time 3 hours 58 min 39 sec
CPU time 3 hours 47 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 543.41 MB
Peak swap size 9.61 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:27:24 (20184): wrapper (7.9.26016): starting
00:27:24 (20184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A06_0.pdb
QB_A12_A06_0.xml
QB_A12_A06.inpcrd
QB_A12_A06_input.yaml
QB_A12_A06.pdb
QB_A12_A06.prmtop
QB_A12_A06_sys.xml
run.bat
run.sh
00:27:25 (20184): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:27:25 (20184): 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
04:25:02 (20184): C:/Windows/system32/cmd.exe exited; CPU time 13647.078125
04:25:02 (20184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 362566173 bytes.
Dumping objects ->
{3835226} normal block at 0x000002C89AE875E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000002C89AE87880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002C89AE88140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000002C89AE87CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000002C89AE87F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000002C89922B560, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835138} normal block at 0x000002C8991FC990, 8 bytes long.
 Data: <  l &#200;   > 00 00 6C 99 C8 02 00 00 
{3833985} normal block at 0x000002C8991FD340, 8 bytes long.
 Data: <p&#235;&#211;&#154;&#200;   > 70 EB D3 9A C8 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000002C8991F8190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002C8991F9840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000002C899208790, 16 bytes long.
 Data: < &#142;  &#200;           > 98 8E 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002C899208830, 16 bytes long.
 Data: <p&#142;  &#200;           > 70 8E 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002C899200E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000002C899208240, 16 bytes long.
 Data: <H&#142;  &#200;           > 48 8E 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002C899208740, 16 bytes long.
 Data: < &#142;  &#200;           > 20 8E 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002C899208150, 16 bytes long.
 Data: <&#248;   &#200;           > F8 8D 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002C8992085B0, 16 bytes long.
 Data: <&#208;   &#200;           > D0 8D 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002C899206040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000002C8992086A0, 16 bytes long.
 Data: <&#216;   &#200;           > D8 07 1F 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002C899201370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000002C899208510, 16 bytes long.
 Data: <&#176;   &#200;           > B0 07 1F 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C899208290, 16 bytes long.
 Data: <    &#200;           > 88 07 1F 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C899207ED0, 16 bytes long.
 Data: <`   &#200;           > 60 07 1F 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C8992086F0, 16 bytes long.
 Data: <8   &#200;           > 38 07 1F 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C8992082E0, 16 bytes long.
 Data: <    &#200;           > 10 07 1F 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C8992081A0, 16 bytes long.
 Data: <&#232;   &#200;           > E8 06 1F 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C899201610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000002C899208470, 16 bytes long.
 Data: <&#192;   &#200;           > C0 06 1F 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C8991F06C0, 320 bytes long.
 Data: <p&#132;  &#200;       &#200;   > 70 84 20 99 C8 02 00 00 10 16 20 99 C8 02 00 00 
{288} normal block at 0x000002C899208600, 16 bytes long.
 Data: <&#176;   &#200;           > B0 8D 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C899208A10, 16 bytes long.
 Data: <    &#200;           > 88 8D 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C899201550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000002C899208970, 16 bytes long.
 Data: <`   &#200;           > 60 8D 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C899201430, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000002C8992080B0, 16 bytes long.
 Data: <&#168;&#140;  &#200;           > A8 8C 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C899208010, 16 bytes long.
 Data: < &#140;  &#200;           > 80 8C 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C8992084C0, 16 bytes long.
 Data: <X&#140;  &#200;           > 58 8C 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C899208420, 16 bytes long.
 Data: <0&#140;  &#200;           > 30 8C 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C899208330, 16 bytes long.
 Data: < &#140;  &#200;           > 08 8C 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C8992083D0, 16 bytes long.
 Data: <&#224;&#139;  &#200;           > E0 8B 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C899207FC0, 16 bytes long.
 Data: <&#160;]  &#200;           > A0 5D 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C899205DA0, 40 bytes long.
 Data: <&#192;   &#200;   `&#181;" &#200;   > C0 7F 20 99 C8 02 00 00 60 B5 22 99 C8 02 00 00 
{274} normal block at 0x000002C899208650, 16 bytes long.
 Data: <&#192;&#139;  &#200;           > C0 8B 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C8992081F0, 16 bytes long.
 Data: < &#139;  &#200;           > 98 8B 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C899200F50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000002C899207D90, 16 bytes long.
 Data: <p&#139;  &#200;           > 70 8B 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C899208B70, 992 bytes long.
 Data: < }  &#200;   P   &#200;   > 90 7D 20 99 C8 02 00 00 50 0F 20 99 C8 02 00 00 
{106} normal block at 0x000002C899200D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000002C8991FD5C0, 16 bytes long.
 Data: <&#240;^  &#200;           > F0 5E 20 99 C8 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000002C899205EF0, 40 bytes long.
 Data: <&#192;&#213;  &#200;   p   &#200;   > C0 D5 1F 99 C8 02 00 00 70 0D 20 99 C8 02 00 00 
{83} normal block at 0x000002C8991FD660, 16 bytes long.
 Data: < &#234;&#242;i&#246;           > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002C8991FCE90, 16 bytes long.
 Data: <@&#233;&#242;i&#246;           > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002C8991FD570, 16 bytes long.
 Data: <&#248;W&#239;i&#246;           > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002C8991FD520, 16 bytes long.
 Data: <&#216;W&#239;i&#246;           > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002C8991FC8A0, 16 bytes long.
 Data: <P &#239;i&#246;           > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002C8991FCB20, 16 bytes long.
 Data: <0 &#239;i&#246;           > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002C8991FD750, 16 bytes long.
 Data: <&#224; &#239;i&#246;           > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002C8991FC8F0, 16 bytes long.
 Data: <  &#239;i&#246;           > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002C8991FC940, 16 bytes long.
 Data: <p &#239;i&#246;           > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002C8991FD3E0, 16 bytes long.
 Data: < &#192;&#237;i&#246;           > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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