Task 38608833

Name p38_A22_A10_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND2843_1
Workunit 31561536
Created 14 Apr 2026, 18:51:16 UTC
Sent 14 Apr 2026, 18:51:28 UTC
Report deadline 19 Apr 2026, 18:51:28 UTC
Received 15 Apr 2026, 1:42:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 6 hours 49 min 35 sec
CPU time 6 hours 5 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.15 MB
Peak swap size 13.04 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:52:47 (17304): wrapper (7.9.26016): starting
11:52:47 (17304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A10_0.pdb
QB_A22_A10_0.xml
QB_A22_A10.inpcrd
QB_A22_A10_input.yaml
QB_A22_A10.pdb
QB_A22_A10.prmtop
QB_A22_A10_sys.xml
run.bat
run.sh
11:52:49 (17304): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:52:49 (17304): 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\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 'C:\ProgramData\BOINC\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
18:41:09 (17304): C:/Windows/system32/cmd.exe exited; CPU time 21923.734375
18:41:09 (17304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 312231091 bytes.
Dumping objects ->
{3835316} normal block at 0x0000022F4B1150D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000022F4B1157D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000022F4B115760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000022F4B1156F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000022F4B115140, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000022F4CD4B510, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000022F4CD5E7E0, 102 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) : {3835227} normal block at 0x0000022F4B10D700, 8 bytes long.
 Data: <  &#230;L/   > 00 00 E6 4C 2F 02 00 00 
{3834576} normal block at 0x0000022F4CD5E680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000022F4B10DA70, 8 bytes long.
 Data: < J&#221;L/   > 80 4A DD 4C 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022F4B100D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022F4B102350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000022F4B115AC0, 16 bytes long.
 Data: <&#200;k K/           > C8 6B 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022F4B1161A0, 16 bytes long.
 Data: <&#160;k K/           > A0 6B 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022F4B110C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000022F4B1164C0, 16 bytes long.
 Data: <xk K/           > 78 6B 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022F4B115E30, 16 bytes long.
 Data: <Pk K/           > 50 6B 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022F4B1167E0, 16 bytes long.
 Data: <(k K/           > 28 6B 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F4B116150, 16 bytes long.
 Data: < k K/           > 00 6B 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022F4B115220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000022F4B115CF0, 16 bytes long.
 Data: < &#243; K/           > 98 F3 0F 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022F4B1118B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000022F4B1163D0, 16 bytes long.
 Data: <p&#243; K/           > 70 F3 0F 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022F4B1159D0, 16 bytes long.
 Data: <H&#243; K/           > 48 F3 0F 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022F4B116100, 16 bytes long.
 Data: < &#243; K/           > 20 F3 0F 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022F4B115DE0, 16 bytes long.
 Data: <&#248;&#242; K/           > F8 F2 0F 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022F4B1160B0, 16 bytes long.
 Data: <&#208;&#242; K/           > D0 F2 0F 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F4B116600, 16 bytes long.
 Data: <&#168;&#242; K/           > A8 F2 0F 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F4B111790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000022F4B115C00, 16 bytes long.
 Data: < &#242; K/           > 80 F2 0F 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022F4B0FF280, 320 bytes long.
 Data: < \ K/      K/   > 00 5C 11 4B 2F 02 00 00 90 17 11 4B 2F 02 00 00 
{275} normal block at 0x0000022F4B116380, 16 bytes long.
 Data: <&#224;j K/           > E0 6A 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022F4B116790, 16 bytes long.
 Data: <&#184;j K/           > B8 6A 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022F4B111B50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000022F4B115D90, 16 bytes long.
 Data: < j K/           > 90 6A 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022F4B111AF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000022F4B1166A0, 16 bytes long.
 Data: <&#216;i K/           > D8 69 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022F4B115B60, 16 bytes long.
 Data: <&#176;i K/           > B0 69 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022F4B115E80, 16 bytes long.
 Data: < i K/           > 88 69 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F4B115ED0, 16 bytes long.
 Data: <`i K/           > 60 69 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022F4B116060, 16 bytes long.
 Data: <8i K/           > 38 69 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022F4B116330, 16 bytes long.
 Data: < i K/           > 10 69 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022F4B1158E0, 16 bytes long.
 Data: < R K/           > 90 52 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F4B115290, 40 bytes long.
 Data: <&#224;X K/    &#181;&#212;L/   > E0 58 11 4B 2F 02 00 00 10 B5 D4 4C 2F 02 00 00 
{261} normal block at 0x0000022F4B116510, 16 bytes long.
 Data: <&#240;h K/           > F0 68 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022F4B115980, 16 bytes long.
 Data: <&#200;h K/           > C8 68 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022F4B110D10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000022F4B115930, 16 bytes long.
 Data: <&#160;h K/           > A0 68 11 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022F4B1168A0, 992 bytes long.
 Data: <0Y K/      K/   > 30 59 11 4B 2F 02 00 00 10 0D 11 4B 2F 02 00 00 
{93} normal block at 0x0000022F4B1110D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000022F4B10D6B0, 16 bytes long.
 Data: <&#208;&#228; K/           > D0 E4 0F 4B 2F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022F4B0FE4D0, 40 bytes long.
 Data: <&#176;&#214; K/   &#208;  K/   > B0 D6 10 4B 2F 02 00 00 D0 10 11 4B 2F 02 00 00 
{70} normal block at 0x0000022F4B10DC00, 16 bytes long.
 Data: < &#234;f&#252;&#247;           > 80 EA 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022F4B10D480, 16 bytes long.
 Data: <@&#233;f&#252;&#247;           > 40 E9 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022F4B10D980, 16 bytes long.
 Data: <&#248;Wc&#252;&#247;           > F8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022F4B10D890, 16 bytes long.
 Data: <&#216;Wc&#252;&#247;           > D8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022F4B10E060, 16 bytes long.
 Data: <P c&#252;&#247;           > 50 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022F4B10E010, 16 bytes long.
 Data: <0 c&#252;&#247;           > 30 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F4B10DA20, 16 bytes long.
 Data: <&#224; c&#252;&#247;           > E0 02 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F4B10DFC0, 16 bytes long.
 Data: <  c&#252;&#247;           > 10 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F4B10DD40, 16 bytes long.
 Data: <p c&#252;&#247;           > 70 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022F4B10D430, 16 bytes long.
 Data: < &#192;a&#252;&#247;           > 18 C0 61 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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