Task 38612959

Name p38_A27_A22_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND9689_0
Workunit 31565513
Created 16 Apr 2026, 14:04:01 UTC
Sent 16 Apr 2026, 14:04:04 UTC
Report deadline 21 Apr 2026, 14:04:04 UTC
Received 16 Apr 2026, 20:16:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 6 hours 12 min 15 sec
CPU time 6 hours 15 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.94 MB
Peak swap size 6.85 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:05:41 (14380): wrapper (7.9.26016): starting
16:05:41 (14380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
16:05:43 (14380): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:05:43 (14380): 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
22:15:45 (14380): C:/Windows/system32/cmd.exe exited; CPU time 22542.625000
22:15:45 (14380): 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: 294532635 bytes.
Dumping objects ->
{3835360} normal block at 0x0000016456EE54C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x0000016456EE5370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x0000016456EE5300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x0000016456EE5220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000016456EE5680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x0000016458C64810, 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) : {3835272} normal block at 0x0000016456EDD3C0, 8 bytes long.
 Data: <  &#175;Xd   > 00 00 AF 58 64 01 00 00 
{3833957} normal block at 0x0000016456EDDF00, 8 bytes long.
 Data: <&#160;&#214;&#236;Vd   > A0 D6 EC 56 64 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016456ED1490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016456ED1CA0, 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 0x0000016456EE67E0, 16 bytes long.
 Data: <&#200;k&#238;Vd           > C8 6B EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016456EE5BB0, 16 bytes long.
 Data: <&#160;k&#238;Vd           > A0 6B EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016456EE11C0, 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 0x0000016456EE6650, 16 bytes long.
 Data: <xk&#238;Vd           > 78 6B EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016456EE6010, 16 bytes long.
 Data: <Pk&#238;Vd           > 50 6B EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016456EE5AC0, 16 bytes long.
 Data: <(k&#238;Vd           > 28 6B EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016456EE5ED0, 16 bytes long.
 Data: < k&#238;Vd           > 00 6B EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016456EE53E0, 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 0x0000016456EE61F0, 16 bytes long.
 Data: <&#216; &#237;Vd           > D8 06 ED 56 64 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016456EE1160, 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 0x0000016456EE5E30, 16 bytes long.
 Data: <&#176; &#237;Vd           > B0 06 ED 56 64 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016456EE64C0, 16 bytes long.
 Data: <  &#237;Vd           > 88 06 ED 56 64 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016456EE59D0, 16 bytes long.
 Data: <` &#237;Vd           > 60 06 ED 56 64 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016456EE5980, 16 bytes long.
 Data: <8 &#237;Vd           > 38 06 ED 56 64 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016456EE5DE0, 16 bytes long.
 Data: <  &#237;Vd           > 10 06 ED 56 64 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016456EE5A70, 16 bytes long.
 Data: <&#232; &#237;Vd           > E8 05 ED 56 64 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016456EE19A0, 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 0x0000016456EE5E80, 16 bytes long.
 Data: <&#192; &#237;Vd           > C0 05 ED 56 64 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016456ED05C0, 320 bytes long.
 Data: < ^&#238;Vd   &#160; &#238;Vd   > 80 5E EE 56 64 01 00 00 A0 19 EE 56 64 01 00 00 
{274} normal block at 0x0000016456EE5D90, 16 bytes long.
 Data: <&#224;j&#238;Vd           > E0 6A EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016456EE6600, 16 bytes long.
 Data: <&#184;j&#238;Vd           > B8 6A EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016456EE0AA0, 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 0x0000016456EE5A20, 16 bytes long.
 Data: < j&#238;Vd           > 90 6A EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016456EE1100, 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 0x0000016456EE60B0, 16 bytes long.
 Data: <&#216;i&#238;Vd           > D8 69 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016456EE5B60, 16 bytes long.
 Data: <&#176;i&#238;Vd           > B0 69 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016456EE6560, 16 bytes long.
 Data: < i&#238;Vd           > 88 69 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016456EE5D40, 16 bytes long.
 Data: <`i&#238;Vd           > 60 69 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016456EE61A0, 16 bytes long.
 Data: <8i&#238;Vd           > 38 69 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016456EE5C00, 16 bytes long.
 Data: < i&#238;Vd           > 10 69 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016456EE66A0, 16 bytes long.
 Data: <&#160;U&#238;Vd           > A0 55 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016456EE55A0, 40 bytes long.
 Data: <&#160;f&#238;Vd    H&#198;Xd   > A0 66 EE 56 64 01 00 00 10 48 C6 58 64 01 00 00 
{260} normal block at 0x0000016456EE6150, 16 bytes long.
 Data: <&#240;h&#238;Vd           > F0 68 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016456EE5B10, 16 bytes long.
 Data: <&#200;h&#238;Vd           > C8 68 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016456EE10A0, 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 0x0000016456EE5930, 16 bytes long.
 Data: <&#160;h&#238;Vd           > A0 68 EE 56 64 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016456EE68A0, 992 bytes long.
 Data: <0Y&#238;Vd   &#160; &#238;Vd   > 30 59 EE 56 64 01 00 00 A0 10 EE 56 64 01 00 00 
{92} normal block at 0x0000016456EE13A0, 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 0x0000016456EDDF50, 16 bytes long.
 Data: < &#198;&#236;Vd           > 10 C6 EC 56 64 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000016456ECC610, 40 bytes long.
 Data: <P&#223;&#237;Vd   &#160; &#238;Vd   > 50 DF ED 56 64 01 00 00 A0 13 EE 56 64 01 00 00 
{69} normal block at 0x0000016456EDD550, 16 bytes long.
 Data: < &#234;D &#246;           > 80 EA 44 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016456EDD1E0, 16 bytes long.
 Data: <@&#233;D &#246;           > 40 E9 44 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016456EDDCD0, 16 bytes long.
 Data: <&#248;WA &#246;           > F8 57 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016456EDDA50, 16 bytes long.
 Data: <&#216;WA &#246;           > D8 57 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016456EDDB40, 16 bytes long.
 Data: <P A &#246;           > 50 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016456EDDDC0, 16 bytes long.
 Data: <0 A &#246;           > 30 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016456EDD050, 16 bytes long.
 Data: <&#224; A &#246;           > E0 02 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016456EDDD70, 16 bytes long.
 Data: <  A &#246;           > 10 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016456EDD0F0, 16 bytes long.
 Data: <p A &#246;           > 70 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016456EDD5A0, 16 bytes long.
 Data: < &#192;? &#246;           > 18 C0 3F 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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