Task 38621223

Name p38_A04_A14_r0_5-QUICO_ATM_OpenFF_p38-4-6-RND4879_0
Workunit 31572115
Created 20 Apr 2026, 8:25:01 UTC
Sent 20 Apr 2026, 8:25:15 UTC
Report deadline 25 Apr 2026, 8:25:15 UTC
Received 20 Apr 2026, 16:42:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 5 hours 7 min 47 sec
CPU time 5 hours 7 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.24 MB
Peak swap size 10.03 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
13:36:31 (32124): wrapper (7.9.26016): starting
13:36:31 (32124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
13:36:32 (32124): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:36:32 (32124): 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 'X:\BOINC_Data\02_9002\slots\1\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 'X:\BOINC_Data\02_9002\slots\1\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
18:41:57 (32124): C:/Windows/system32/cmd.exe exited; CPU time 18467.187500
18:41:57 (32124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 393290195 bytes.
Dumping objects ->
{3835685} normal block at 0x000002AE21E106F0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x000002AE21E11480, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x000002AE20118560, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x000002AE201184F0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x000002AE20118480, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x000002AE21E58220, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x000002AE201792E0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835596} normal block at 0x000002AE2010EA80, 8 bytes long.
 Data: <    &#174;   > 00 00 0E 20 AE 02 00 00 
{3834756} normal block at 0x000002AE20177FE0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002AE2010E7B0, 8 bytes long.
 Data: < &#229;  &#174;   > 90 E5 0F 20 AE 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002AE20102750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AE20100C80, 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 0x000002AE20119220, 16 bytes long.
 Data: <(&#158;  &#174;           > 28 9E 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AE20118EB0, 16 bytes long.
 Data: < &#158;  &#174;           > 00 9E 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AE20110690, 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 0x000002AE20118E60, 16 bytes long.
 Data: <&#216;   &#174;           > D8 9D 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AE20119130, 16 bytes long.
 Data: <&#176;   &#174;           > B0 9D 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AE20119630, 16 bytes long.
 Data: <    &#174;           > 88 9D 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AE20119590, 16 bytes long.
 Data: <`   &#174;           > 60 9D 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AE20118640, 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 0x000002AE201196D0, 16 bytes long.
 Data: <h   &#174;           > 68 10 10 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AE201108D0, 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 0x000002AE20119090, 16 bytes long.
 Data: <@   &#174;           > 40 10 10 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AE20118E10, 16 bytes long.
 Data: <    &#174;           > 18 10 10 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AE201193B0, 16 bytes long.
 Data: <&#240;   &#174;           > F0 0F 10 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AE20119540, 16 bytes long.
 Data: <&#200;   &#174;           > C8 0F 10 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AE20118D70, 16 bytes long.
 Data: <&#160;   &#174;           > A0 0F 10 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AE20118C30, 16 bytes long.
 Data: <x   &#174;           > 78 0F 10 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AE20111530, 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 0x000002AE20118B90, 16 bytes long.
 Data: <P   &#174;           > 50 0F 10 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AE20100F50, 320 bytes long.
 Data: < &#139;  &#174;   0   &#174;   > 90 8B 11 20 AE 02 00 00 30 15 11 20 AE 02 00 00 
{274} normal block at 0x000002AE20119450, 16 bytes long.
 Data: <@   &#174;           > 40 9D 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AE20118B40, 16 bytes long.
 Data: <    &#174;           > 18 9D 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AE20111290, 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 0x000002AE20118DC0, 16 bytes long.
 Data: <&#240;&#156;  &#174;           > F0 9C 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AE20111590, 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 0x000002AE201199F0, 16 bytes long.
 Data: <8&#156;  &#174;           > 38 9C 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AE20118BE0, 16 bytes long.
 Data: < &#156;  &#174;           > 10 9C 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AE20119360, 16 bytes long.
 Data: <&#232;&#155;  &#174;           > E8 9B 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AE20119950, 16 bytes long.
 Data: <&#192;&#155;  &#174;           > C0 9B 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AE20118FA0, 16 bytes long.
 Data: < &#155;  &#174;           > 98 9B 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AE20118C80, 16 bytes long.
 Data: <p&#155;  &#174;           > 70 9B 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AE20119900, 16 bytes long.
 Data: <&#192;&#130;  &#174;           > C0 82 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AE201182C0, 40 bytes long.
 Data: <    &#174;    &#130;&#229;!&#174;   > 00 99 11 20 AE 02 00 00 20 82 E5 21 AE 02 00 00 
{260} normal block at 0x000002AE201199A0, 16 bytes long.
 Data: <P&#155;  &#174;           > 50 9B 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AE20119270, 16 bytes long.
 Data: <(&#155;  &#174;           > 28 9B 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AE20111230, 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 0x000002AE201191D0, 16 bytes long.
 Data: < &#155;  &#174;           > 00 9B 11 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AE20119B00, 992 bytes long.
 Data: <&#208;&#145;  &#174;   0   &#174;   > D0 91 11 20 AE 02 00 00 30 12 11 20 AE 02 00 00 
{92} normal block at 0x000002AE20111170, 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 0x000002AE2010F110, 16 bytes long.
 Data: <&#240;&#224;  &#174;           > F0 E0 0F 20 AE 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002AE200FE0F0, 40 bytes long.
 Data: < &#241;  &#174;   p   &#174;   > 10 F1 10 20 AE 02 00 00 70 11 11 20 AE 02 00 00 
{69} normal block at 0x000002AE2010E9E0, 16 bytes long.
 Data: < &#234;&#198;c&#247;           > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AE2010E990, 16 bytes long.
 Data: <@&#233;&#198;c&#247;           > 40 E9 C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AE2010E940, 16 bytes long.
 Data: <&#248;W&#195;c&#247;           > F8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AE2010E8F0, 16 bytes long.
 Data: <&#216;W&#195;c&#247;           > D8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AE2010E580, 16 bytes long.
 Data: <P &#195;c&#247;           > 50 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AE2010EDA0, 16 bytes long.
 Data: <0 &#195;c&#247;           > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AE2010F200, 16 bytes long.
 Data: <&#224; &#195;c&#247;           > E0 02 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AE2010F0C0, 16 bytes long.
 Data: <  &#195;c&#247;           > 10 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AE2010E800, 16 bytes long.
 Data: <p &#195;c&#247;           > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AE2010E620, 16 bytes long.
 Data: < &#192;&#193;c&#247;           > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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