Task 38624044

Name p38_2_A17_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND0971_1
Workunit 31574408
Created 22 Apr 2026, 9:09:51 UTC
Sent 22 Apr 2026, 9:09:52 UTC
Report deadline 27 Apr 2026, 9:09:52 UTC
Received 23 Apr 2026, 0:47:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 4 hours 51 min 17 sec
CPU time 4 hours 51 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.52 MB
Peak swap size 13.03 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:30:34 (37360): wrapper (7.9.26016): starting
21:30:34 (37360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
21:30:36 (37360): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:30:36 (37360): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
02:44:35 (37360): C:/Windows/system32/cmd.exe exited; CPU time 17477.171875
02:44:35 (37360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 626495899 bytes.
Dumping objects ->
{3835558} normal block at 0x000001E7DC1B47D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835547} normal block at 0x000001E7DDFF0270, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835536} normal block at 0x000001E7DDFF0090, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835525} normal block at 0x000001E7DDFEF7F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835514} normal block at 0x000001E7DDFEF430, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835483} normal block at 0x000001E7DC1B4D10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835472} normal block at 0x000001E7DC21A860, 140 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) : {3835468} normal block at 0x000001E7DC1AD150, 8 bytes long.
 Data: <  &#133;&#220;&#231;   > 00 00 85 DC E7 01 00 00 
{3834691} normal block at 0x000001E7DC21A790, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001E7DC1ADC90, 8 bytes long.
 Data: < &#215; &#220;&#231;   > 10 D7 19 DC E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E7DC1A1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E7DC1A1FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E7DC1B5710, 16 bytes long.
 Data: <&#232;e &#220;&#231;           > E8 65 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E7DC1B5DA0, 16 bytes long.
 Data: <&#192;e &#220;&#231;           > C0 65 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E7DC1B0F50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E7DC1B5490, 16 bytes long.
 Data: < e &#220;&#231;           > 98 65 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E7DC1B5D50, 16 bytes long.
 Data: <pe &#220;&#231;           > 70 65 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E7DC1B5D00, 16 bytes long.
 Data: <He &#220;&#231;           > 48 65 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E7DC1B5B20, 16 bytes long.
 Data: < e &#220;&#231;           > 20 65 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E7DC1B4CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E7DC1B5760, 16 bytes long.
 Data: <H  &#220;&#231;           > 48 07 1A DC E7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E7DC1B1010, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E7DC1B5C60, 16 bytes long.
 Data: <   &#220;&#231;           > 20 07 1A DC E7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E7DC1B61B0, 16 bytes long.
 Data: <&#248;  &#220;&#231;           > F8 06 1A DC E7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E7DC1B60C0, 16 bytes long.
 Data: <&#208;  &#220;&#231;           > D0 06 1A DC E7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E7DC1B5AD0, 16 bytes long.
 Data: <&#168;  &#220;&#231;           > A8 06 1A DC E7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E7DC1B6160, 16 bytes long.
 Data: <   &#220;&#231;           > 80 06 1A DC E7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E7DC1B53F0, 16 bytes long.
 Data: <X  &#220;&#231;           > 58 06 1A DC E7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E7DC1B12B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E7DC1B5530, 16 bytes long.
 Data: <0  &#220;&#231;           > 30 06 1A DC E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E7DC1A0630, 320 bytes long.
 Data: <0U &#220;&#231;   &#176;  &#220;&#231;   > 30 55 1B DC E7 01 00 00 B0 12 1B DC E7 01 00 00 
{277} normal block at 0x000001E7DC1B5350, 16 bytes long.
 Data: < e &#220;&#231;           > 00 65 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E7DC1B5F30, 16 bytes long.
 Data: <&#216;d &#220;&#231;           > D8 64 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E7DC1B0DD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E7DC1B57B0, 16 bytes long.
 Data: <&#176;d &#220;&#231;           > B0 64 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E7DC1B1610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E7DC1B56C0, 16 bytes long.
 Data: <&#248;c &#220;&#231;           > F8 63 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E7DC1B5440, 16 bytes long.
 Data: <&#208;c &#220;&#231;           > D0 63 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E7DC1B5CB0, 16 bytes long.
 Data: <&#168;c &#220;&#231;           > A8 63 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E7DC1B5F80, 16 bytes long.
 Data: < c &#220;&#231;           > 80 63 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E7DC1B5670, 16 bytes long.
 Data: <Xc &#220;&#231;           > 58 63 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E7DC1B5850, 16 bytes long.
 Data: <0c &#220;&#231;           > 30 63 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E7DC1B55D0, 16 bytes long.
 Data: <&#240;M &#220;&#231;           > F0 4D 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E7DC1B4DF0, 40 bytes long.
 Data: <&#208;U &#220;&#231;    M &#220;&#231;   > D0 55 1B DC E7 01 00 00 10 4D 1B DC E7 01 00 00 
{263} normal block at 0x000001E7DC1B6070, 16 bytes long.
 Data: < c &#220;&#231;           > 10 63 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E7DC1B53A0, 16 bytes long.
 Data: <&#232;b &#220;&#231;           > E8 62 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E7DC1B11F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E7DC1B5FD0, 16 bytes long.
 Data: <&#192;b &#220;&#231;           > C0 62 1B DC E7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E7DC1B62C0, 992 bytes long.
 Data: <&#208;_ &#220;&#231;   &#240;  &#220;&#231;   > D0 5F 1B DC E7 01 00 00 F0 11 1B DC E7 01 00 00 
{95} normal block at 0x000001E7DC1B0890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E7DC1AD830, 16 bytes long.
 Data: <0&#227; &#220;&#231;           > 30 E3 19 DC E7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E7DC19E330, 40 bytes long.
 Data: <0&#216; &#220;&#231;      &#220;&#231;   > 30 D8 1A DC E7 01 00 00 90 08 1B DC E7 01 00 00 
{72} normal block at 0x000001E7DC1AD920, 16 bytes long.
 Data: < &#234;&#223; &#246;           > 80 EA DF 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E7DC1AD6A0, 16 bytes long.
 Data: <@&#233;&#223; &#246;           > 40 E9 DF 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E7DC1AD420, 16 bytes long.
 Data: <&#248;W&#220; &#246;           > F8 57 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E7DC1ADC40, 16 bytes long.
 Data: <&#216;W&#220; &#246;           > D8 57 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E7DC1AD880, 16 bytes long.
 Data: <P &#220; &#246;           > 50 04 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E7DC1AD3D0, 16 bytes long.
 Data: <0 &#220; &#246;           > 30 04 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E7DC1AD060, 16 bytes long.
 Data: <&#224; &#220; &#246;           > E0 02 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E7DC1AD290, 16 bytes long.
 Data: <  &#220; &#246;           > 10 04 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E7DC1ADA60, 16 bytes long.
 Data: <p &#220; &#246;           > 70 04 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E7DC1AD1F0, 16 bytes long.
 Data: < &#192;&#218; &#246;           > 18 C0 DA 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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