Task 38611783

Name p38_A27_A25_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND6383_0
Workunit 31564469
Created 15 Apr 2026, 23:21:19 UTC
Sent 15 Apr 2026, 23:21:24 UTC
Report deadline 20 Apr 2026, 23:21:24 UTC
Received 16 Apr 2026, 22:41:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 4 hours 5 min 43 sec
CPU time 4 hours 5 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.99 MB
Peak swap size 9.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:39:36 (23064): wrapper (7.9.26016): starting
20:39:36 (23064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
20:39:37 (23064): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:39:37 (23064): 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
00:40:57 (23064): C:/Windows/system32/cmd.exe exited; CPU time 14743.031250
00:40:57 (23064): 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: 221226501 bytes.
Dumping objects ->
{3835531} normal block at 0x000001AA7EF482D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001AA7EF48880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001AA7EF47FC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x000001AA7EF48180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001AA7E650430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x000001AA7EF577E0, 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) : {3835443} normal block at 0x000001AA7E64D0F0, 8 bytes long.
 Data: <  b~&#170;   > 00 00 62 7E AA 01 00 00 
{3833967} normal block at 0x000001AA7E64D5F0, 8 bytes long.
 Data: < H&#251;~&#170;   > 10 48 FB 7E AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001AA7E641610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001AA7E642450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001AA7E655FC0, 16 bytes long.
 Data: <hge~&#170;           > 68 67 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001AA7E6555C0, 16 bytes long.
 Data: <@ge~&#170;           > 40 67 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AA7E650CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001AA7E6561A0, 16 bytes long.
 Data: < ge~&#170;           > 18 67 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AA7E656100, 16 bytes long.
 Data: <&#240;fe~&#170;           > F0 66 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AA7E6563D0, 16 bytes long.
 Data: <&#200;fe~&#170;           > C8 66 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AA7E6560B0, 16 bytes long.
 Data: <&#160;fe~&#170;           > A0 66 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AA7E6505F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001AA7E655BB0, 16 bytes long.
 Data: <X d~&#170;           > 58 08 64 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AA7E650E90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001AA7E655DE0, 16 bytes long.
 Data: <0 d~&#170;           > 30 08 64 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA7E6554D0, 16 bytes long.
 Data: <  d~&#170;           > 08 08 64 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AA7E655480, 16 bytes long.
 Data: <&#224; d~&#170;           > E0 07 64 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AA7E6559D0, 16 bytes long.
 Data: <&#184; d~&#170;           > B8 07 64 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AA7E655930, 16 bytes long.
 Data: <  d~&#170;           > 90 07 64 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AA7E656240, 16 bytes long.
 Data: <h d~&#170;           > 68 07 64 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AA7E6512B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001AA7E655AC0, 16 bytes long.
 Data: <@ d~&#170;           > 40 07 64 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA7E640740, 320 bytes long.
 Data: <&#192;Ze~&#170;   &#176; e~&#170;   > C0 5A 65 7E AA 01 00 00 B0 12 65 7E AA 01 00 00 
{279} normal block at 0x000001AA7E6557A0, 16 bytes long.
 Data: < fe~&#170;           > 80 66 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AA7E6556B0, 16 bytes long.
 Data: <Xfe~&#170;           > 58 66 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA7E651070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001AA7E6558E0, 16 bytes long.
 Data: <0fe~&#170;           > 30 66 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AA7E651250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001AA7E655980, 16 bytes long.
 Data: <xee~&#170;           > 78 65 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA7E656380, 16 bytes long.
 Data: <Pee~&#170;           > 50 65 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AA7E655A20, 16 bytes long.
 Data: <(ee~&#170;           > 28 65 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA7E655F70, 16 bytes long.
 Data: < ee~&#170;           > 00 65 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AA7E655B60, 16 bytes long.
 Data: <&#216;de~&#170;           > D8 64 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AA7E655890, 16 bytes long.
 Data: <&#176;de~&#170;           > B0 64 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AA7E656330, 16 bytes long.
 Data: <  e~&#170;           > 10 05 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA7E650510, 40 bytes long.
 Data: <0ce~&#170;   &#224;w&#245;~&#170;   > 30 63 65 7E AA 01 00 00 E0 77 F5 7E AA 01 00 00 
{265} normal block at 0x000001AA7E656060, 16 bytes long.
 Data: < de~&#170;           > 90 64 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA7E6562E0, 16 bytes long.
 Data: <hde~&#170;           > 68 64 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AA7E6511F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001AA7E655D40, 16 bytes long.
 Data: <@de~&#170;           > 40 64 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AA7E656440, 992 bytes long.
 Data: <@]e~&#170;   &#240; e~&#170;   > 40 5D 65 7E AA 01 00 00 F0 11 65 7E AA 01 00 00 
{97} normal block at 0x000001AA7E650D10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001AA7E64D550, 16 bytes long.
 Data: <&#160; e~&#170;           > A0 04 65 7E AA 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001AA7E6504A0, 40 bytes long.
 Data: <P&#213;d~&#170;     e~&#170;   > 50 D5 64 7E AA 01 00 00 10 0D 65 7E AA 01 00 00 
{74} normal block at 0x000001AA7E64DFA0, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001AA7E64DE10, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001AA7E64D140, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AA7E64D4B0, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AA7E64D960, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AA7E64DB90, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AA7E64DC80, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AA7E64D460, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AA7E64D410, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AA7E64DB40, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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