Task 38614702

Name p38_2_A04_A01_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND6903_0
Workunit 31567063
Created 17 Apr 2026, 13:43:08 UTC
Sent 17 Apr 2026, 13:46:02 UTC
Report deadline 22 Apr 2026, 13:46:02 UTC
Received 18 Apr 2026, 10:05:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 9 hours 24 min 59 sec
CPU time 9 hours 24 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.40 MB
Peak swap size 12.87 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:44:50 (36532): wrapper (7.9.26016): starting
02:44:50 (36532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
02:44:54 (36532): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:44:54 (36532): 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 'L:\BOINCProjects\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 'L:\BOINCProjects\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
12:04:19 (36532): C:/Windows/system32/cmd.exe exited; CPU time 33899.593750
12:04:19 (36532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 641468285 bytes.
Dumping objects ->
{3835254} normal block at 0x000002CB7D334DE0, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835243} normal block at 0x000002CB7F170190, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835232} normal block at 0x000002CB7F16FA70, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835221} normal block at 0x000002CB7F170670, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835210} normal block at 0x000002CB7F16F950, 32 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835179} normal block at 0x000002CB7D334D70, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835166} normal block at 0x000002CB7D32DCB0, 8 bytes long.
 Data: <  &#230;~&#203;   > 00 00 E6 7E CB 02 00 00 
{3833955} normal block at 0x000002CB7D32D3F0, 8 bytes long.
 Data: <`&#215;1}&#203;   > 60 D7 31 7D CB 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002CB7D3219D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002CB7D31EAC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002CB7D336240, 16 bytes long.
 Data: <&#216;e3}&#203;           > D8 65 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002CB7D335ED0, 16 bytes long.
 Data: <&#176;e3}&#203;           > B0 65 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002CB7D331580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002CB7D335A20, 16 bytes long.
 Data: < e3}&#203;           > 88 65 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CB7D335C00, 16 bytes long.
 Data: <`e3}&#203;           > 60 65 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CB7D335480, 16 bytes long.
 Data: <8e3}&#203;           > 38 65 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CB7D335BB0, 16 bytes long.
 Data: < e3}&#203;           > 10 65 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CB7D334830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002CB7D335390, 16 bytes long.
 Data: <&#200; 3}&#203;           > C8 06 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CB7D330B00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002CB7D3357A0, 16 bytes long.
 Data: <&#160; 3}&#203;           > A0 06 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CB7D335B60, 16 bytes long.
 Data: <x 3}&#203;           > 78 06 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CB7D335F20, 16 bytes long.
 Data: <P 3}&#203;           > 50 06 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CB7D335930, 16 bytes long.
 Data: <( 3}&#203;           > 28 06 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CB7D3352F0, 16 bytes long.
 Data: <  3}&#203;           > 00 06 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CB7D3358E0, 16 bytes long.
 Data: <&#216; 3}&#203;           > D8 05 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CB7D3314C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002CB7D3354D0, 16 bytes long.
 Data: <&#176; 3}&#203;           > B0 05 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CB7D3305B0, 320 bytes long.
 Data: <&#208;T3}&#203;   &#192; 3}&#203;   > D0 54 33 7D CB 02 00 00 C0 14 33 7D CB 02 00 00 
{273} normal block at 0x000002CB7D335890, 16 bytes long.
 Data: <&#240;d3}&#203;           > F0 64 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CB7D335E30, 16 bytes long.
 Data: <&#200;d3}&#203;           > C8 64 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CB7D3313A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002CB7D335B10, 16 bytes long.
 Data: <&#160;d3}&#203;           > A0 64 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CB7D330DA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002CB7D335DE0, 16 bytes long.
 Data: <&#232;c3}&#203;           > E8 63 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CB7D336010, 16 bytes long.
 Data: <&#192;c3}&#203;           > C0 63 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CB7D3353E0, 16 bytes long.
 Data: < c3}&#203;           > 98 63 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CB7D3360B0, 16 bytes long.
 Data: <pc3}&#203;           > 70 63 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CB7D335660, 16 bytes long.
 Data: <Hc3}&#203;           > 48 63 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CB7D335610, 16 bytes long.
 Data: < c3}&#203;           > 20 63 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CB7D3355C0, 16 bytes long.
 Data: <&#176;K3}&#203;           > B0 4B 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CB7D334BB0, 40 bytes long.
 Data: <&#192;U3}&#203;   pM3}&#203;   > C0 55 33 7D CB 02 00 00 70 4D 33 7D CB 02 00 00 
{259} normal block at 0x000002CB7D335570, 16 bytes long.
 Data: < c3}&#203;           > 00 63 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CB7D335520, 16 bytes long.
 Data: <&#216;b3}&#203;           > D8 62 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002CB7D330AA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002CB7D336060, 16 bytes long.
 Data: <&#176;b3}&#203;           > B0 62 33 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002CB7D3362B0, 992 bytes long.
 Data: <``3}&#203;   &#160; 3}&#203;   > 60 60 33 7D CB 02 00 00 A0 0A 33 7D CB 02 00 00 
{91} normal block at 0x000002CB7D331520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002CB7D32DA30, 16 bytes long.
 Data: < &#254;1}&#203;           > 20 FE 31 7D CB 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002CB7D31FE20, 40 bytes long.
 Data: <0&#218;2}&#203;     3}&#203;   > 30 DA 32 7D CB 02 00 00 20 15 33 7D CB 02 00 00 
{68} normal block at 0x000002CB7D32D4E0, 16 bytes long.
 Data: < &#234;&#231;&#240;&#247;           > 80 EA E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002CB7D32D990, 16 bytes long.
 Data: <@&#233;&#231;&#240;&#247;           > 40 E9 E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CB7D32D800, 16 bytes long.
 Data: <&#248;W&#228;&#240;&#247;           > F8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CB7D32D350, 16 bytes long.
 Data: <&#216;W&#228;&#240;&#247;           > D8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CB7D32D1C0, 16 bytes long.
 Data: <P &#228;&#240;&#247;           > 50 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CB7D32D300, 16 bytes long.
 Data: <0 &#228;&#240;&#247;           > 30 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CB7D32DA80, 16 bytes long.
 Data: <&#224; &#228;&#240;&#247;           > E0 02 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CB7D32D3A0, 16 bytes long.
 Data: <  &#228;&#240;&#247;           > 10 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CB7D32D5D0, 16 bytes long.
 Data: <p &#228;&#240;&#247;           > 70 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CB7D32D580, 16 bytes long.
 Data: < &#192;&#226;&#240;&#247;           > 18 C0 E2 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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