Task 38621310

Name p38_A09_A08_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND8269_0
Workunit 31572197
Created 20 Apr 2026, 8:51:35 UTC
Sent 20 Apr 2026, 8:51:40 UTC
Report deadline 25 Apr 2026, 8:51:40 UTC
Received 21 Apr 2026, 7:01:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 10 hours 16 min 14 sec
CPU time 9 hours 11 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.18 GB
Peak swap size 9.90 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
16:33:14 (115608): wrapper (7.9.26016): starting
16:33:14 (115608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
16:33:15 (115608): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:33:15 (115608): 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
02:59:31 (115608): C:/Windows/system32/cmd.exe exited; CPU time 33083.125000
02:59:31 (115608): 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: 1128547007 bytes.
Dumping objects ->
{3835498} normal block at 0x00000229EDA84C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x00000229EDA849C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x00000229EDA84D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x00000229EDA84DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x00000229EDA84790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x00000229EF8B9170, 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) : {3835410} normal block at 0x00000229EDA7D110, 8 bytes long.
 Data: <   &#238;)   > 00 00 00 EE 29 02 00 00 
{3833957} normal block at 0x00000229EDA7CFD0, 8 bytes long.
 Data: <&#160;&#213;&#166;&#237;)   > A0 D5 A6 ED 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000229EDA70870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000229EDA71BC0, 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 0x00000229EDA85FD0, 16 bytes long.
 Data: < f&#168;&#237;)           > 88 66 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000229EDA86250, 16 bytes long.
 Data: <`f&#168;&#237;)           > 60 66 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000229EDA80AB0, 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 0x00000229EDA85670, 16 bytes long.
 Data: <8f&#168;&#237;)           > 38 66 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000229EDA85D50, 16 bytes long.
 Data: < f&#168;&#237;)           > 10 66 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000229EDA85CB0, 16 bytes long.
 Data: <&#232;e&#168;&#237;)           > E8 65 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000229EDA85DF0, 16 bytes long.
 Data: <&#192;e&#168;&#237;)           > C0 65 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000229EDA84870, 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 0x00000229EDA85990, 16 bytes long.
 Data: <&#248; &#167;&#237;)           > F8 05 A7 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000229EDA80C90, 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 0x00000229EDA85C60, 16 bytes long.
 Data: <&#208; &#167;&#237;)           > D0 05 A7 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229EDA85B70, 16 bytes long.
 Data: <&#168; &#167;&#237;)           > A8 05 A7 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000229EDA85530, 16 bytes long.
 Data: <  &#167;&#237;)           > 80 05 A7 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000229EDA858A0, 16 bytes long.
 Data: <X &#167;&#237;)           > 58 05 A7 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000229EDA85EE0, 16 bytes long.
 Data: <0 &#167;&#237;)           > 30 05 A7 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000229EDA85620, 16 bytes long.
 Data: <  &#167;&#237;)           > 08 05 A7 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000229EDA80FF0, 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 0x00000229EDA85E90, 16 bytes long.
 Data: <&#224; &#167;&#237;)           > E0 04 A7 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229EDA704E0, 320 bytes long.
 Data: < ^&#168;&#237;)   &#240; &#168;&#237;)   > 90 5E A8 ED 29 02 00 00 F0 0F A8 ED 29 02 00 00 
{274} normal block at 0x00000229EDA853A0, 16 bytes long.
 Data: <&#160;e&#168;&#237;)           > A0 65 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000229EDA85850, 16 bytes long.
 Data: <xe&#168;&#237;)           > 78 65 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229EDA80C30, 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 0x00000229EDA854E0, 16 bytes long.
 Data: <Pe&#168;&#237;)           > 50 65 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000229EDA813B0, 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 0x00000229EDA85800, 16 bytes long.
 Data: < d&#168;&#237;)           > 98 64 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000229EDA86160, 16 bytes long.
 Data: <pd&#168;&#237;)           > 70 64 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000229EDA857B0, 16 bytes long.
 Data: <Hd&#168;&#237;)           > 48 64 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229EDA85F80, 16 bytes long.
 Data: < d&#168;&#237;)           > 20 64 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000229EDA86070, 16 bytes long.
 Data: <&#248;c&#168;&#237;)           > F8 63 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000229EDA85490, 16 bytes long.
 Data: <&#208;c&#168;&#237;)           > D0 63 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000229EDA85580, 16 bytes long.
 Data: <&#240;K&#168;&#237;)           > F0 4B A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000229EDA84BF0, 40 bytes long.
 Data: < U&#168;&#237;)   p&#145;&#139;&#239;)   > 80 55 A8 ED 29 02 00 00 70 91 8B EF 29 02 00 00 
{260} normal block at 0x00000229EDA85B20, 16 bytes long.
 Data: <&#176;c&#168;&#237;)           > B0 63 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229EDA85D00, 16 bytes long.
 Data: < c&#168;&#237;)           > 88 63 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000229EDA81230, 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 0x00000229EDA859E0, 16 bytes long.
 Data: <`c&#168;&#237;)           > 60 63 A8 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000229EDA86360, 992 bytes long.
 Data: <&#224;Y&#168;&#237;)   0 &#168;&#237;)   > E0 59 A8 ED 29 02 00 00 30 12 A8 ED 29 02 00 00 
{92} normal block at 0x00000229EDA81050, 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 0x00000229EDA7D930, 16 bytes long.
 Data: < &#221;&#166;&#237;)           > 90 DD A6 ED 29 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000229EDA6DD90, 40 bytes long.
 Data: <0&#217;&#167;&#237;)   P &#168;&#237;)   > 30 D9 A7 ED 29 02 00 00 50 10 A8 ED 29 02 00 00 
{69} normal block at 0x00000229EDA7D890, 16 bytes long.
 Data: < &#234;&#182;d&#246;           > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000229EDA7D520, 16 bytes long.
 Data: <@&#233;&#182;d&#246;           > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000229EDA7CF80, 16 bytes long.
 Data: <&#248;W&#179;d&#246;           > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000229EDA7D660, 16 bytes long.
 Data: <&#216;W&#179;d&#246;           > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000229EDA7D6B0, 16 bytes long.
 Data: <P &#179;d&#246;           > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000229EDA7D390, 16 bytes long.
 Data: <0 &#179;d&#246;           > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000229EDA7D7F0, 16 bytes long.
 Data: <&#224; &#179;d&#246;           > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000229EDA7D430, 16 bytes long.
 Data: <  &#179;d&#246;           > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000229EDA7D250, 16 bytes long.
 Data: <p &#179;d&#246;           > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000229EDA7DBB0, 16 bytes long.
 Data: < &#192;&#177;d&#246;           > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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