Task 38642966

Name p38_3_A27_A26_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND7956_0
Workunit 31589588
Created 7 May 2026, 10:28:15 UTC
Sent 7 May 2026, 10:28:20 UTC
Report deadline 12 May 2026, 10:28:20 UTC
Received 9 May 2026, 5:21:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630876
Run time 6 hours 48 min 19 sec
CPU time 6 hours 45 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,378.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.01 MB
Peak swap size 6.93 GB
Peak disk usage 4.52 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:29:27 (19744): wrapper (7.9.26016): starting
06:29:27 (19744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
06:29:28 (19744): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:29:28 (19744): 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\16\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\16\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) : {3835189} normal block at 0x000001EC06E29270, 8 bytes long.
 Data: <        > 00 00 86 08 EC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001EC06E0D720, 1080 bytes long.
 Data: <        4       > A4 04 00 00 CD CD CD CD 34 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EC06E10ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
02:28:09 (20124): wrapper (7.9.26016): starting
02:28:09 (20124): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849872} normal block at 0x000001E455A197C0, 8 bytes long.
 Data: <  TW    > 00 00 54 57 E4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001E4559FD720, 1080 bytes long.
 Data: <p/              > 70 2F 00 00 CD CD CD CD D4 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E455A01150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:01:51 (14900): wrapper (7.9.26016): starting
00:01:51 (14900): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
01:21:28 (14900): C:/Windows/system32/cmd.exe exited; CPU time 4608.593750
01:21:28 (14900): 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: 78899267 bytes.
Dumping objects ->
{3849960} normal block at 0x000001CF1FBBBD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849949} normal block at 0x000001CF1FBBB650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849938} normal block at 0x000001CF1FBB9760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849927} normal block at 0x000001CF1FBB96F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849916} normal block at 0x000001CF1FBB9CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849885} normal block at 0x000001CF21983120, 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) : {3849872} normal block at 0x000001CF1FBB8BF0, 8 bytes long.
 Data: <  l!&#207;   > 00 00 6C 21 CF 01 00 00 
{3848646} normal block at 0x000001CF1FBB87E0, 8 bytes long.
 Data: < &#215;&#185; &#207;   > 20 D7 B9 1F CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CF1FBA1AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CF1FB9F6E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001CF1FBB9500, 16 bytes long.
 Data: <&#248;&#160;&#187; &#207;           > F8 A0 BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CF1FBB9460, 16 bytes long.
 Data: <&#208;&#160;&#187; &#207;           > D0 A0 BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CF1FBB4310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CF1FBB9410, 16 bytes long.
 Data: <&#168;&#160;&#187; &#207;           > A8 A0 BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CF1FBB8D30, 16 bytes long.
 Data: < &#160;&#187; &#207;           > 80 A0 BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF1FBB93C0, 16 bytes long.
 Data: <X&#160;&#187; &#207;           > 58 A0 BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CF1FBB8CE0, 16 bytes long.
 Data: <0&#160;&#187; &#207;           > 30 A0 BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF1FBB9920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001CF1FBB8C90, 16 bytes long.
 Data: <&#184;<&#187; &#207;           > B8 3C BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF1FBB4970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001CF1FBB8D80, 16 bytes long.
 Data: < <&#187; &#207;           > 90 3C BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF1FBB9370, 16 bytes long.
 Data: <h<&#187; &#207;           > 68 3C BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF1FBB9000, 16 bytes long.
 Data: <@<&#187; &#207;           > 40 3C BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF1FBB86A0, 16 bytes long.
 Data: < <&#187; &#207;           > 18 3C BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF1FBB8BA0, 16 bytes long.
 Data: <&#240;;&#187; &#207;           > F0 3B BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF1FBB9320, 16 bytes long.
 Data: <&#200;;&#187; &#207;           > C8 3B BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF1FBB43D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001CF1FBB89C0, 16 bytes long.
 Data: <&#160;;&#187; &#207;           > A0 3B BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF1FBB3BA0, 320 bytes long.
 Data: <&#192;&#137;&#187; &#207;   &#208;C&#187; &#207;   > C0 89 BB 1F CF 01 00 00 D0 43 BB 1F CF 01 00 00 
{277} normal block at 0x000001CF1FBB92D0, 16 bytes long.
 Data: < &#160;&#187; &#207;           > 10 A0 BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF1FBB8B50, 16 bytes long.
 Data: <&#232;&#159;&#187; &#207;           > E8 9F BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF1FBB4CD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001CF1FBB8880, 16 bytes long.
 Data: <&#192;&#159;&#187; &#207;           > C0 9F BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF1FBB4E50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001CF1FBB8FB0, 16 bytes long.
 Data: < &#159;&#187; &#207;           > 08 9F BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF1FBB8830, 16 bytes long.
 Data: <&#224;&#158;&#187; &#207;           > E0 9E BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF1FBB8600, 16 bytes long.
 Data: <&#184;&#158;&#187; &#207;           > B8 9E BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF1FBB9280, 16 bytes long.
 Data: < &#158;&#187; &#207;           > 90 9E BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF1FBB94B0, 16 bytes long.
 Data: <h&#158;&#187; &#207;           > 68 9E BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF1FBB9230, 16 bytes long.
 Data: <@&#158;&#187; &#207;           > 40 9E BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF1FBB8DD0, 16 bytes long.
 Data: <&#224;&#154;&#187; &#207;           > E0 9A BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF1FBB9AE0, 40 bytes long.
 Data: <&#208; &#187; &#207;    1 !&#207;   > D0 8D BB 1F CF 01 00 00 20 31 98 21 CF 01 00 00 
{263} normal block at 0x000001CF1FBB9140, 16 bytes long.
 Data: < &#158;&#187; &#207;           > 20 9E BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF1FBB8F10, 16 bytes long.
 Data: <&#248; &#187; &#207;           > F8 9D BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF1FBB4490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001CF1FBB9050, 16 bytes long.
 Data: <&#208; &#187; &#207;           > D0 9D BB 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF1FBB9DD0, 992 bytes long.
 Data: <P &#187; &#207;    D&#187; &#207;   > 50 90 BB 1F CF 01 00 00 90 44 BB 1F CF 01 00 00 
{95} normal block at 0x000001CF1FBB4070, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001CF1FBB8650, 16 bytes long.
 Data: <&#240;&#210;&#185; &#207;           > F0 D2 B9 1F CF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CF1FB9D2F0, 40 bytes long.
 Data: <P&#134;&#187; &#207;   p@&#187; &#207;   > 50 86 BB 1F CF 01 00 00 70 40 BB 1F CF 01 00 00 
{72} normal block at 0x000001CF1FBAD250, 16 bytes long.
 Data: < &#234;B &#247;           > 80 EA 42 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CF1FBAD200, 16 bytes long.
 Data: <@&#233;B &#247;           > 40 E9 42 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CF1FBAD1B0, 16 bytes long.
 Data: <&#248;W? &#247;           > F8 57 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CF1FBAD340, 16 bytes long.
 Data: <&#216;W? &#247;           > D8 57 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CF1FBACFD0, 16 bytes long.
 Data: <P ? &#247;           > 50 04 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CF1FBADD40, 16 bytes long.
 Data: <0 ? &#247;           > 30 04 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CF1FBAD110, 16 bytes long.
 Data: <&#224; ? &#247;           > E0 02 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF1FBAD390, 16 bytes long.
 Data: <  ? &#247;           > 10 04 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF1FBADCF0, 16 bytes long.
 Data: <p ? &#247;           > 70 04 3F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF1FBADA70, 16 bytes long.
 Data: < &#192;= &#247;           > 18 C0 3D 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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