Task 38643956

Name tnks2_A20_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND7067_1
Workunit 31589890
Created 7 May 2026, 23:42:16 UTC
Sent 7 May 2026, 23:42:20 UTC
Report deadline 12 May 2026, 23:42:20 UTC
Received 8 May 2026, 2:56:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641444
Run time 3 hours 14 min
CPU time 2 hours 54 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 575.66 MB
Peak swap size 5.18 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:43:44 (26380): wrapper (7.9.26016): starting
01:43:44 (26380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
01:43:46 (26380): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:43:46 (26380): 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:\Boinc\slots\13\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:\Boinc\slots\13\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
04:56:28 (26380): C:/Windows/system32/cmd.exe exited; CPU time 10450.093750
04:56:28 (26380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 220529337 bytes.
Dumping objects ->
{3835500} normal block at 0x0000021793E597A0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835489} normal block at 0x0000021795BB5FA0, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835478} normal block at 0x0000021795BB6780, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835467} normal block at 0x0000021795BB7500, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835456} normal block at 0x0000021795BB6600, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835425} normal block at 0x0000021793E59D50, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835412} normal block at 0x0000021793E2B0F0, 8 bytes long.
 Data: <  .&#148;    > 00 00 2E 94 17 02 00 00 
{3833967} normal block at 0x0000021793E2B500, 8 bytes long.
 Data: < S&#227;&#147;    > 90 53 E3 93 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021793E321D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021793E265F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000021793E36A60, 16 bytes long.
 Data: <&#200;r&#227;&#147;            > C8 72 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021793E36830, 16 bytes long.
 Data: <&#160;r&#227;&#147;            > A0 72 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021793E2EBE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000021793E36060, 16 bytes long.
 Data: <xr&#227;&#147;            > 78 72 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021793E36560, 16 bytes long.
 Data: <Pr&#227;&#147;            > 50 72 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021793E36420, 16 bytes long.
 Data: <(r&#227;&#147;            > 28 72 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021793E35F20, 16 bytes long.
 Data: < r&#227;&#147;            > 00 72 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021793E307E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000021793E36790, 16 bytes long.
 Data: < [&#227;&#147;            > 98 5B E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021793E2F7E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000021793E363D0, 16 bytes long.
 Data: <p[&#227;&#147;            > 70 5B E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021793E36A10, 16 bytes long.
 Data: <H[&#227;&#147;            > 48 5B E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021793E369C0, 16 bytes long.
 Data: < [&#227;&#147;            > 20 5B E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021793E366F0, 16 bytes long.
 Data: <&#248;Z&#227;&#147;            > F8 5A E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021793E35ED0, 16 bytes long.
 Data: <&#208;Z&#227;&#147;            > D0 5A E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021793E362E0, 16 bytes long.
 Data: <&#168;Z&#227;&#147;            > A8 5A E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021793E2EE80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021793E361A0, 16 bytes long.
 Data: < Z&#227;&#147;            > 80 5A E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021793E35A80, 320 bytes long.
 Data: <&#160;a&#227;&#147;     &#238;&#226;&#147;    > A0 61 E3 93 17 02 00 00 80 EE E2 93 17 02 00 00 
{279} normal block at 0x0000021793E36650, 16 bytes long.
 Data: <&#224;q&#227;&#147;            > E0 71 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021793E36920, 16 bytes long.
 Data: <&#184;q&#227;&#147;            > B8 71 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021793E2F3C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000021793E368D0, 16 bytes long.
 Data: < q&#227;&#147;            > 90 71 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021793E2E940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000021793E35E80, 16 bytes long.
 Data: <&#216;p&#227;&#147;            > D8 70 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021793E36290, 16 bytes long.
 Data: <&#176;p&#227;&#147;            > B0 70 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021793E36150, 16 bytes long.
 Data: < p&#227;&#147;            > 88 70 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021793E36600, 16 bytes long.
 Data: <`p&#227;&#147;            > 60 70 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021793E361F0, 16 bytes long.
 Data: <8p&#227;&#147;            > 38 70 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021793E367E0, 16 bytes long.
 Data: < p&#227;&#147;            > 10 70 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021793E35E30, 16 bytes long.
 Data: <  &#227;&#147;            > 00 07 E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021793E30700, 40 bytes long.
 Data: <0^&#227;&#147;    P &#229;&#147;    > 30 5E E3 93 17 02 00 00 50 9D E5 93 17 02 00 00 
{265} normal block at 0x0000021793E360B0, 16 bytes long.
 Data: <&#240;o&#227;&#147;            > F0 6F E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021793E36330, 16 bytes long.
 Data: <&#200;o&#227;&#147;            > C8 6F E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021793E2EC40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000021793E365B0, 16 bytes long.
 Data: <&#160;o&#227;&#147;            > A0 6F E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021793E36FA0, 992 bytes long.
 Data: <&#176;e&#227;&#147;    @&#236;&#226;&#147;    > B0 65 E3 93 17 02 00 00 40 EC E2 93 17 02 00 00 
{97} normal block at 0x0000021793E2F180, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000021793E2AEC0, 16 bytes long.
 Data: <  &#227;&#147;            > 10 0A E3 93 17 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021793E30A10, 40 bytes long.
 Data: <&#192;&#174;&#226;&#147;     &#241;&#226;&#147;    > C0 AE E2 93 17 02 00 00 80 F1 E2 93 17 02 00 00 
{74} normal block at 0x0000021793E2B5A0, 16 bytes long.
 Data: < &#234;ap&#247;           > 80 EA 61 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021793E2B780, 16 bytes long.
 Data: <@&#233;ap&#247;           > 40 E9 61 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021793E2B7D0, 16 bytes long.
 Data: <&#248;W^p&#247;           > F8 57 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021793E2ABA0, 16 bytes long.
 Data: <&#216;W^p&#247;           > D8 57 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021793E2AA60, 16 bytes long.
 Data: <P ^p&#247;           > 50 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021793E2B0A0, 16 bytes long.
 Data: <0 ^p&#247;           > 30 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021793E2B2D0, 16 bytes long.
 Data: <&#224; ^p&#247;           > E0 02 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021793E2B050, 16 bytes long.
 Data: <  ^p&#247;           > 10 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021793E2AC90, 16 bytes long.
 Data: <p ^p&#247;           > 70 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021793E2AB00, 16 bytes long.
 Data: < &#192;\p&#247;           > 18 C0 5C 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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