Task 38635393

Name shp2_A14_A09_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND6019_0
Workunit 31583850
Created 28 Apr 2026, 13:10:52 UTC
Sent 28 Apr 2026, 13:17:24 UTC
Report deadline 3 May 2026, 13:17:24 UTC
Received 29 Apr 2026, 18:54:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 4 hours 22 min 11 sec
CPU time 4 hours 22 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 919.98 MB
Peak swap size 13.32 GB
Peak disk usage 4.01 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:35:44 (24256): wrapper (7.9.26016): starting
10:35:44 (24256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
10:35:45 (24256): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:35:45 (24256): 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\32\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\32\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
14:52:42 (24256): C:/Windows/system32/cmd.exe exited; CPU time 15731.578125
14:52:42 (24256): 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: 292979195 bytes.
Dumping objects ->
{3835195} normal block at 0x000001D916235520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001D9162354B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001D9162353D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000001D916235980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000001D916235910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000001D918409CA0, 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) : {3835107} normal block at 0x000001D91622BA90, 8 bytes long.
 Data: <    &#217;   > 00 00 0D 16 D9 01 00 00 
{3833959} normal block at 0x000001D91622BB30, 8 bytes long.
 Data: <&#160;&#223;0 &#217;   > A0 DF 30 16 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D9162203D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D9162282C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001D9162360F0, 16 bytes long.
 Data: <&#232;m# &#217;           > E8 6D 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D916236190, 16 bytes long.
 Data: <&#192;m# &#217;           > C0 6D 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D916231AF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001D916235E70, 16 bytes long.
 Data: < m# &#217;           > 98 6D 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D916235E20, 16 bytes long.
 Data: <pm# &#217;           > 70 6D 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9162360A0, 16 bytes long.
 Data: <Hm# &#217;           > 48 6D 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9162363C0, 16 bytes long.
 Data: < m# &#217;           > 20 6D 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9162359F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001D916236500, 16 bytes long.
 Data: <8 " &#217;           > 38 0E 22 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D916231FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001D916235C40, 16 bytes long.
 Data: <  " &#217;           > 10 0E 22 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D916235DD0, 16 bytes long.
 Data: <&#232; " &#217;           > E8 0D 22 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D916236A00, 16 bytes long.
 Data: <&#192; " &#217;           > C0 0D 22 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9162369B0, 16 bytes long.
 Data: <  " &#217;           > 98 0D 22 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D916236960, 16 bytes long.
 Data: <p " &#217;           > 70 0D 22 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D916236280, 16 bytes long.
 Data: <H " &#217;           > 48 0D 22 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D916232270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001D916236910, 16 bytes long.
 Data: <  " &#217;           > 20 0D 22 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D916220D20, 320 bytes long.
 Data: < i# &#217;   p"# &#217;   > 10 69 23 16 D9 01 00 00 70 22 23 16 D9 01 00 00 
{275} normal block at 0x000001D9162368C0, 16 bytes long.
 Data: < m# &#217;           > 00 6D 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D916235BF0, 16 bytes long.
 Data: <&#216;l# &#217;           > D8 6C 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D916231610, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001D916236050, 16 bytes long.
 Data: <&#176;l# &#217;           > B0 6C 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9162321B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001D916236780, 16 bytes long.
 Data: <&#248;k# &#217;           > F8 6B 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D916236820, 16 bytes long.
 Data: <&#208;k# &#217;           > D0 6B 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9162364B0, 16 bytes long.
 Data: <&#168;k# &#217;           > A8 6B 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D916236730, 16 bytes long.
 Data: < k# &#217;           > 80 6B 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9162365A0, 16 bytes long.
 Data: <Xk# &#217;           > 58 6B 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D916235F60, 16 bytes long.
 Data: <0k# &#217;           > 30 6B 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D916236410, 16 bytes long.
 Data: <&#240;R# &#217;           > F0 52 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9162352F0, 40 bytes long.
 Data: < d# &#217;   &#160;&#156;@ &#217;   > 10 64 23 16 D9 01 00 00 A0 9C 40 18 D9 01 00 00 
{261} normal block at 0x000001D9162367D0, 16 bytes long.
 Data: < k# &#217;           > 10 6B 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D916236320, 16 bytes long.
 Data: <&#232;j# &#217;           > E8 6A 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D916231A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001D9162362D0, 16 bytes long.
 Data: <&#192;j# &#217;           > C0 6A 23 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D916236AC0, 992 bytes long.
 Data: <&#208;b# &#217;     # &#217;   > D0 62 23 16 D9 01 00 00 90 1A 23 16 D9 01 00 00 
{93} normal block at 0x000001D916231790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001D91622C170, 16 bytes long.
 Data: < &#213;! &#217;           > 00 D5 21 16 D9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D91621D500, 40 bytes long.
 Data: <p&#193;" &#217;     # &#217;   > 70 C1 22 16 D9 01 00 00 90 17 23 16 D9 01 00 00 
{70} normal block at 0x000001D91622C030, 16 bytes long.
 Data: < &#234;F&#240;&#247;           > 80 EA 46 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D91622BEF0, 16 bytes long.
 Data: <@&#233;F&#240;&#247;           > 40 E9 46 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D91622BC70, 16 bytes long.
 Data: <&#248;WC&#240;&#247;           > F8 57 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D91622C0D0, 16 bytes long.
 Data: <&#216;WC&#240;&#247;           > D8 57 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D91622C490, 16 bytes long.
 Data: <P C&#240;&#247;           > 50 04 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D91622C210, 16 bytes long.
 Data: <0 C&#240;&#247;           > 30 04 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D91622BE00, 16 bytes long.
 Data: <&#224; C&#240;&#247;           > E0 02 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D91622C6C0, 16 bytes long.
 Data: <  C&#240;&#247;           > 10 04 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D91622B950, 16 bytes long.
 Data: <p C&#240;&#247;           > 70 04 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D91622C760, 16 bytes long.
 Data: < &#192;A&#240;&#247;           > 18 C0 41 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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