Task 38644221

Name shp2_A12_A26_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND6305_0
Workunit 31589966
Created 8 May 2026, 8:13:06 UTC
Sent 8 May 2026, 8:13:12 UTC
Report deadline 13 May 2026, 8:13:12 UTC
Received 8 May 2026, 19:36:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 9 hours 35 min 53 sec
CPU time 9 hours 19 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 904.14 MB
Peak swap size 7.20 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:01:31 (15924): wrapper (7.9.26016): starting
12:01:31 (15924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
12:01:33 (15924): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:01:33 (15924): 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\14\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\14\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
21:36:22 (15924): C:/Windows/system32/cmd.exe exited; CPU time 33557.656250
21:36:22 (15924): 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: 421834997 bytes.
Dumping objects ->
{3835276} normal block at 0x000001D78E9308B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001D78E930B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001D78E930DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001D78E9316B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001D78E930AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001D78EAA49D0, 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) : {3835188} normal block at 0x000001D78CED7340, 8 bytes long.
 Data: <  &#231;&#140;&#215;   > 00 00 E7 8C D7 01 00 00 
{3833947} normal block at 0x000001D78CED7700, 8 bytes long.
 Data: <`)&#179;&#142;&#215;   > 60 29 B3 8E D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001D78CEE22D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D78CECB660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001D78CEE38B0, 16 bytes long.
 Data: <&#248;E&#238;&#140;&#215;           > F8 45 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D78CEE3A90, 16 bytes long.
 Data: <&#208;E&#238;&#140;&#215;           > D0 45 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D78CEDE2E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001D78CEE3680, 16 bytes long.
 Data: <&#168;E&#238;&#140;&#215;           > A8 45 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D78CEE3630, 16 bytes long.
 Data: < E&#238;&#140;&#215;           > 80 45 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D78CEE3B80, 16 bytes long.
 Data: <XE&#238;&#140;&#215;           > 58 45 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D78CEE3590, 16 bytes long.
 Data: <0E&#238;&#140;&#215;           > 30 45 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D78CEDC3E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001D78CEE3F40, 16 bytes long.
 Data: <&#168;1&#238;&#140;&#215;           > A8 31 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D78CEDE4C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001D78CEE3C20, 16 bytes long.
 Data: < 1&#238;&#140;&#215;           > 80 31 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D78CEE34A0, 16 bytes long.
 Data: <X1&#238;&#140;&#215;           > 58 31 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D78CEE3FE0, 16 bytes long.
 Data: <01&#238;&#140;&#215;           > 30 31 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D78CEE3360, 16 bytes long.
 Data: < 1&#238;&#140;&#215;           > 08 31 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D78CEE3A40, 16 bytes long.
 Data: <&#224;0&#238;&#140;&#215;           > E0 30 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D78CEE39F0, 16 bytes long.
 Data: <&#184;0&#238;&#140;&#215;           > B8 30 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D78CEDE280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001D78CEE3310, 16 bytes long.
 Data: < 0&#238;&#140;&#215;           > 90 30 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D78CEE3090, 320 bytes long.
 Data: < 3&#238;&#140;&#215;    &#226;&#237;&#140;&#215;   > 10 33 EE 8C D7 01 00 00 80 E2 ED 8C D7 01 00 00 
{269} normal block at 0x000001D78CEE39A0, 16 bytes long.
 Data: < E&#238;&#140;&#215;           > 10 45 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D78CEE3860, 16 bytes long.
 Data: <&#232;D&#238;&#140;&#215;           > E8 44 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D78CEDE400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001D78CEE3D10, 16 bytes long.
 Data: <&#192;D&#238;&#140;&#215;           > C0 44 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D78CEDE220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001D78CEE4260, 16 bytes long.
 Data: < D&#238;&#140;&#215;           > 08 44 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D78CEE3EF0, 16 bytes long.
 Data: <&#224;C&#238;&#140;&#215;           > E0 43 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D78CEE3950, 16 bytes long.
 Data: <&#184;C&#238;&#140;&#215;           > B8 43 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D78CEE4210, 16 bytes long.
 Data: < C&#238;&#140;&#215;           > 90 43 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D78CEE3900, 16 bytes long.
 Data: <hC&#238;&#140;&#215;           > 68 43 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D78CEE3720, 16 bytes long.
 Data: <@C&#238;&#140;&#215;           > 40 43 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D78CEE3EA0, 16 bytes long.
 Data: <P&#196;&#237;&#140;&#215;           > 50 C4 ED 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D78CEDC450, 40 bytes long.
 Data: <&#160;>&#238;&#140;&#215;   &#208;I&#170;&#142;&#215;   > A0 3E EE 8C D7 01 00 00 D0 49 AA 8E D7 01 00 00 
{255} normal block at 0x000001D78CEE4170, 16 bytes long.
 Data: < C&#238;&#140;&#215;           > 20 43 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D78CEE4120, 16 bytes long.
 Data: <&#248;B&#238;&#140;&#215;           > F8 42 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D78CEDE460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001D78CEE40D0, 16 bytes long.
 Data: <&#208;B&#238;&#140;&#215;           > D0 42 EE 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D78CEE42D0, 992 bytes long.
 Data: <&#208;@&#238;&#140;&#215;   `&#228;&#237;&#140;&#215;   > D0 40 EE 8C D7 01 00 00 60 E4 ED 8C D7 01 00 00 
{87} normal block at 0x000001D78CEDDFE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001D78CED7FC0, 16 bytes long.
 Data: <&#160;&#197;&#237;&#140;&#215;           > A0 C5 ED 8C D7 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001D78CEDC5A0, 40 bytes long.
 Data: <&#192; &#237;&#140;&#215;   &#224;&#223;&#237;&#140;&#215;   > C0 7F ED 8C D7 01 00 00 E0 DF ED 8C D7 01 00 00 
{64} normal block at 0x000001D78CED8060, 16 bytes long.
 Data: < &#234;&#146;4&#246;           > 80 EA 92 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D78CED7980, 16 bytes long.
 Data: <@&#233;&#146;4&#246;           > 40 E9 92 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D78CED7570, 16 bytes long.
 Data: <&#248;W 4&#246;           > F8 57 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D78CED7E30, 16 bytes long.
 Data: <&#216;W 4&#246;           > D8 57 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D78CED8100, 16 bytes long.
 Data: <P  4&#246;           > 50 04 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D78CED7930, 16 bytes long.
 Data: <0  4&#246;           > 30 04 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D78CED78E0, 16 bytes long.
 Data: <&#224;  4&#246;           > E0 02 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D78CED7890, 16 bytes long.
 Data: <   4&#246;           > 10 04 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D78CED7390, 16 bytes long.
 Data: <p  4&#246;           > 70 04 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D78CED8010, 16 bytes long.
 Data: < &#192; 4&#246;           > 18 C0 8D 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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