Task 38609322

Name p38_A27_A14_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND8119_0
Workunit 31562416
Created 14 Apr 2026, 22:51:34 UTC
Sent 14 Apr 2026, 22:51:36 UTC
Report deadline 19 Apr 2026, 22:51:36 UTC
Received 15 Apr 2026, 5:13:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 4 hours 31 min 35 sec
CPU time 4 hours 24 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.32 MB
Peak swap size 13.18 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:58:41 (35580): wrapper (7.9.26016): starting
15:58:41 (35580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
15:58:44 (35580): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:58:44 (35580): 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\BOINC2\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\BOINC2\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835564} normal block at 0x000001C46859DB20, 8 bytes long.
 Data: <  Qh    > 00 00 51 68 C4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001C46A246C10, 1080 bytes long.
 Data: < i              > C4 69 00 00 CD CD CD CD 04 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C468596020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:03:32 (21732): wrapper (7.9.26016): starting
20:03:32 (21732): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file c:\ProgramData\BOINC2\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
22:12:31 (21732): C:/Windows/system32/cmd.exe exited; CPU time 7723.343750
22:12:31 (21732): 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: 115079773 bytes.
Dumping objects ->
{3850333} normal block at 0x0000012A0672E330, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3850322} normal block at 0x0000012A04A65FE0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3850311} normal block at 0x0000012A04A65F00, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3850300} normal block at 0x0000012A04A65E90, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3850289} normal block at 0x0000012A04A65E20, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3850258} normal block at 0x0000012A067773E0, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3850245} normal block at 0x0000012A04A5FA40, 8 bytes long.
 Data: <  &#226; *   > 00 00 E2 04 2A 01 00 00 
{3848644} normal block at 0x0000012A04A5F630, 8 bytes long.
 Data: <&#208;J} *   > D0 4A 7D 06 2A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000012A04A52E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000012A04A536B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000012A04A668C0, 16 bytes long.
 Data: <8x&#166; *           > 38 78 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012A04A66780, 16 bytes long.
 Data: < x&#166; *           > 10 78 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012A04A63610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000012A04A66E60, 16 bytes long.
 Data: <&#232;w&#166; *           > E8 77 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012A04A671D0, 16 bytes long.
 Data: <&#192;w&#166; *           > C0 77 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012A04A665A0, 16 bytes long.
 Data: < w&#166; *           > 98 77 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012A04A66FF0, 16 bytes long.
 Data: <pw&#166; *           > 70 77 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012A04A66210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000012A04A66BE0, 16 bytes long.
 Data: <( &#165; *           > 28 0B A5 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012A04A62950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000012A04A66F00, 16 bytes long.
 Data: <  &#165; *           > 00 0B A5 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012A04A66960, 16 bytes long.
 Data: <&#216; &#165; *           > D8 0A A5 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012A04A673B0, 16 bytes long.
 Data: <&#176; &#165; *           > B0 0A A5 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012A04A66870, 16 bytes long.
 Data: <  &#165; *           > 88 0A A5 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012A04A66820, 16 bytes long.
 Data: <` &#165; *           > 60 0A A5 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012A04A67180, 16 bytes long.
 Data: <8 &#165; *           > 38 0A A5 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012A04A62A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000012A04A67090, 16 bytes long.
 Data: <  &#165; *           > 10 0A A5 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012A04A50A10, 320 bytes long.
 Data: < p&#166; *   p*&#166; *   > 90 70 A6 04 2A 01 00 00 70 2A A6 04 2A 01 00 00 
{276} normal block at 0x0000012A04A67360, 16 bytes long.
 Data: <Pw&#166; *           > 50 77 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012A04A66690, 16 bytes long.
 Data: <(w&#166; *           > 28 77 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012A04A634F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000012A04A674A0, 16 bytes long.
 Data: < w&#166; *           > 00 77 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012A04A62A10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000012A04A669B0, 16 bytes long.
 Data: <Hv&#166; *           > 48 76 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012A04A67040, 16 bytes long.
 Data: < v&#166; *           > 20 76 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012A04A672C0, 16 bytes long.
 Data: <&#248;u&#166; *           > F8 75 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012A04A66EB0, 16 bytes long.
 Data: <&#208;u&#166; *           > D0 75 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012A04A67310, 16 bytes long.
 Data: <&#168;u&#166; *           > A8 75 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012A04A66D20, 16 bytes long.
 Data: < u&#166; *           > 80 75 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012A04A67270, 16 bytes long.
 Data: <&#160;a&#166; *           > A0 61 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012A04A661A0, 40 bytes long.
 Data: <pr&#166; *   &#224;sw *   > 70 72 A6 04 2A 01 00 00 E0 73 77 06 2A 01 00 00 
{262} normal block at 0x0000012A04A66910, 16 bytes long.
 Data: <`u&#166; *           > 60 75 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012A04A66D70, 16 bytes long.
 Data: <8u&#166; *           > 38 75 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012A04A63490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000012A04A67220, 16 bytes long.
 Data: < u&#166; *           > 10 75 A6 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012A04A67510, 992 bytes long.
 Data: < r&#166; *    4&#166; *   > 20 72 A6 04 2A 01 00 00 90 34 A6 04 2A 01 00 00 
{94} normal block at 0x0000012A04A63730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000012A04A5F540, 16 bytes long.
 Data: < &#194;&#164; *           > 10 C2 A4 04 2A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000012A04A4C210, 40 bytes long.
 Data: <@&#245;&#165; *   07&#166; *   > 40 F5 A5 04 2A 01 00 00 30 37 A6 04 2A 01 00 00 
{71} normal block at 0x0000012A04A5F3B0, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012A04A5EFA0, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012A04A5F270, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012A04A5F450, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012A04A5F5E0, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012A04A5FAE0, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012A04A5F360, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012A04A5EF50, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012A04A5F310, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012A04A5F4F0, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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