Task 38614128

Name p38_A12_A31_r0_1-QUICO_ATM_OpenFF_p38-5-6-RND8292_0
Workunit 31566516
Created 17 Apr 2026, 8:59:08 UTC
Sent 17 Apr 2026, 8:59:10 UTC
Report deadline 22 Apr 2026, 8:59:10 UTC
Received 17 Apr 2026, 15:59:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 3 hours 6 min 33 sec
CPU time 3 hours 6 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 812.30 MB
Peak swap size 13.13 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:55:56 (23664): wrapper (7.9.26016): starting
14:55:56 (23664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A31_0.pdb
QB_A12_A31_0.xml
QB_A12_A31.inpcrd
QB_A12_A31_input.yaml
QB_A12_A31.pdb
QB_A12_A31.prmtop
QB_A12_A31_sys.xml
run.bat
run.sh
14:55:57 (23664): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:55:57 (23664): 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
17:58:52 (23664): C:/Windows/system32/cmd.exe exited; CPU time 11193.734375
17:58:52 (23664): 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: 201681723 bytes.
Dumping objects ->
{3835232} normal block at 0x0000014B946452C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000014B94645250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000014B94644ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x0000014B94645090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000014B94644D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000014B963E59F0, 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) : {3835144} normal block at 0x0000014B9463DAA0, 8 bytes long.
 Data: <  a&#148;K   > 00 00 61 94 4B 01 00 00 
{3833957} normal block at 0x0000014B9463D640, 8 bytes long.
 Data: < &#160;?&#150;K   > 90 A0 3F 96 4B 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000014B94632070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014B9462E7C0, 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 0x0000014B94646240, 16 bytes long.
 Data: <(kd&#148;K           > 28 6B 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014B94645840, 16 bytes long.
 Data: < kd&#148;K           > 00 6B 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014B9463FED0, 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 0x0000014B946461A0, 16 bytes long.
 Data: <&#216;jd&#148;K           > D8 6A 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014B94646790, 16 bytes long.
 Data: <&#176;jd&#148;K           > B0 6A 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014B94645930, 16 bytes long.
 Data: < jd&#148;K           > 88 6A 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014B94646150, 16 bytes long.
 Data: <`jd&#148;K           > 60 6A 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014B94644C30, 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 0x0000014B94646650, 16 bytes long.
 Data: <  c&#148;K           > 08 02 63 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014B9463F510, 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 0x0000014B94645DE0, 16 bytes long.
 Data: <&#224; c&#148;K           > E0 01 63 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014B94646100, 16 bytes long.
 Data: <&#184; c&#148;K           > B8 01 63 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014B94645D40, 16 bytes long.
 Data: <  c&#148;K           > 90 01 63 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014B94645A70, 16 bytes long.
 Data: <h c&#148;K           > 68 01 63 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014B94646420, 16 bytes long.
 Data: <@ c&#148;K           > 40 01 63 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014B946464C0, 16 bytes long.
 Data: <  c&#148;K           > 18 01 63 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014B9463F5D0, 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 0x0000014B94646060, 16 bytes long.
 Data: <&#240; c&#148;K           > F0 00 63 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014B946300F0, 320 bytes long.
 Data: <``d&#148;K   &#208;&#245;c&#148;K   > 60 60 64 94 4B 01 00 00 D0 F5 63 94 4B 01 00 00 
{274} normal block at 0x0000014B946465B0, 16 bytes long.
 Data: <@jd&#148;K           > 40 6A 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014B946461F0, 16 bytes long.
 Data: < jd&#148;K           > 18 6A 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014B94640170, 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 0x0000014B94646290, 16 bytes long.
 Data: <&#240;id&#148;K           > F0 69 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014B9463F4B0, 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 0x0000014B94646380, 16 bytes long.
 Data: <8id&#148;K           > 38 69 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014B94645C50, 16 bytes long.
 Data: < id&#148;K           > 10 69 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014B946463D0, 16 bytes long.
 Data: <&#232;hd&#148;K           > E8 68 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014B946460B0, 16 bytes long.
 Data: <&#192;hd&#148;K           > C0 68 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014B94645CF0, 16 bytes long.
 Data: < hd&#148;K           > 98 68 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014B94645A20, 16 bytes long.
 Data: <phd&#148;K           > 70 68 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014B94645FC0, 16 bytes long.
 Data: <&#176;Od&#148;K           > B0 4F 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014B94644FB0, 40 bytes long.
 Data: <&#192;_d&#148;K   &#240;Y>&#150;K   > C0 5F 64 94 4B 01 00 00 F0 59 3E 96 4B 01 00 00 
{260} normal block at 0x0000014B946462E0, 16 bytes long.
 Data: <Phd&#148;K           > 50 68 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014B94646510, 16 bytes long.
 Data: <(hd&#148;K           > 28 68 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014B9463F3F0, 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 0x0000014B94646740, 16 bytes long.
 Data: < hd&#148;K           > 00 68 64 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014B94646800, 992 bytes long.
 Data: <@gd&#148;K   &#240;&#243;c&#148;K   > 40 67 64 94 4B 01 00 00 F0 F3 63 94 4B 01 00 00 
{92} normal block at 0x0000014B9463F8D0, 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 0x0000014B9463D230, 16 bytes long.
 Data: <  c&#148;K           > 20 12 63 94 4B 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000014B94631220, 40 bytes long.
 Data: <0&#210;c&#148;K   &#208;&#248;c&#148;K   > 30 D2 63 94 4B 01 00 00 D0 F8 63 94 4B 01 00 00 
{69} normal block at 0x0000014B9463D910, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014B9463D9B0, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014B9463D8C0, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014B9463D820, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014B9463D370, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014B9463D4B0, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014B9463D320, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014B9463D960, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014B9463D0A0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014B9463D730, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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