Task 38612334

Name tnks2_A14_A06_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND5649_0
Workunit 31564954
Created 16 Apr 2026, 5:53:17 UTC
Sent 16 Apr 2026, 5:53:22 UTC
Report deadline 21 Apr 2026, 5:53:22 UTC
Received 16 Apr 2026, 8:07:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 13 min 41 sec
CPU time 2 hours 16 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 581.64 MB
Peak swap size 12.69 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:54:05 (18528): wrapper (7.9.26016): starting
07:54:05 (18528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
07:54:06 (18528): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:54:06 (18528): 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
10:06:44 (18528): C:/Windows/system32/cmd.exe exited; CPU time 8185.828125
10:06:44 (18528): 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: 127408791 bytes.
Dumping objects ->
{3835232} normal block at 0x000001A40C215F70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001A40C215E20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001A40C216280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000001A40C216440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000001A40C215DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000001A40DFCAD90, 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) : {3835144} normal block at 0x000001A40C20DF80, 8 bytes long.
 Data: <    &#164;   > 00 00 1A 0C A4 01 00 00 
{3833957} normal block at 0x000001A40C20E890, 8 bytes long.
 Data: <&#160;S  &#164;   > A0 53 02 0E A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A40C201B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A40C1FEA10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A40C216C00, 16 bytes long.
 Data: <&#168;x! &#164;           > A8 78 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A40C2167F0, 16 bytes long.
 Data: < x! &#164;           > 80 78 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A40C212530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A40C216890, 16 bytes long.
 Data: <Xx! &#164;           > 58 78 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A40C217380, 16 bytes long.
 Data: <0x! &#164;           > 30 78 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A40C2167A0, 16 bytes long.
 Data: < x! &#164;           > 08 78 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A40C216700, 16 bytes long.
 Data: <&#224;w! &#164;           > E0 77 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A40C216050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A40C216FC0, 16 bytes long.
 Data: <&#232;   &#164;           > E8 02 20 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A40C212410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A40C216ED0, 16 bytes long.
 Data: <&#192;   &#164;           > C0 02 20 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A40C216840, 16 bytes long.
 Data: <    &#164;           > 98 02 20 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A40C216A70, 16 bytes long.
 Data: <p   &#164;           > 70 02 20 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A40C217060, 16 bytes long.
 Data: <H   &#164;           > 48 02 20 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A40C2169D0, 16 bytes long.
 Data: <    &#164;           > 20 02 20 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A40C217330, 16 bytes long.
 Data: <&#248;   &#164;           > F8 01 20 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A40C212050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A40C216A20, 16 bytes long.
 Data: <&#208;   &#164;           > D0 01 20 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A40C2001D0, 320 bytes long.
 Data: < j! &#164;   P ! &#164;   > 20 6A 21 0C A4 01 00 00 50 20 21 0C A4 01 00 00 
{274} normal block at 0x000001A40C216B60, 16 bytes long.
 Data: <&#192;w! &#164;           > C0 77 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A40C216F70, 16 bytes long.
 Data: < w! &#164;           > 98 77 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A40C211ED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A40C216E30, 16 bytes long.
 Data: <pw! &#164;           > 70 77 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A40C2120B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A40C216610, 16 bytes long.
 Data: <&#184;v! &#164;           > B8 76 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A40C2168E0, 16 bytes long.
 Data: < v! &#164;           > 90 76 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A40C216E80, 16 bytes long.
 Data: <hv! &#164;           > 68 76 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A40C2166B0, 16 bytes long.
 Data: <@v! &#164;           > 40 76 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A40C2172E0, 16 bytes long.
 Data: < v! &#164;           > 18 76 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A40C2171A0, 16 bytes long.
 Data: <&#240;u! &#164;           > F0 75 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A40C2171F0, 16 bytes long.
 Data: <&#160;a! &#164;           > A0 61 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A40C2161A0, 40 bytes long.
 Data: <&#240;q! &#164;    &#173;&#252; &#164;   > F0 71 21 0C A4 01 00 00 90 AD FC 0D A4 01 00 00 
{260} normal block at 0x000001A40C216AC0, 16 bytes long.
 Data: <&#208;u! &#164;           > D0 75 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A40C216D90, 16 bytes long.
 Data: <&#168;u! &#164;           > A8 75 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A40C212290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A40C216660, 16 bytes long.
 Data: < u! &#164;           > 80 75 21 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A40C217580, 992 bytes long.
 Data: <`f! &#164;    "! &#164;   > 60 66 21 0C A4 01 00 00 90 22 21 0C A4 01 00 00 
{92} normal block at 0x000001A40C212AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A40C20EA70, 16 bytes long.
 Data: <p   &#164;           > 70 0E 20 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A40C200E70, 40 bytes long.
 Data: <p&#234;  &#164;   &#208;*! &#164;   > 70 EA 20 0C A4 01 00 00 D0 2A 21 0C A4 01 00 00 
{69} normal block at 0x000001A40C20E480, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A40C20E7A0, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A40C20E4D0, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A40C20EAC0, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A40C20EB10, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A40C20E980, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A40C20E160, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A40C20DFD0, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A40C20EC50, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A40C20E930, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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