Task 38640093

Name p38_3_A04_A15_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND8924_0
Workunit 31587529
Created 1 May 2026, 7:23:45 UTC
Sent 1 May 2026, 7:23:51 UTC
Report deadline 6 May 2026, 7:23:51 UTC
Received 2 May 2026, 14:59:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652211
Run time 6 hours 45 min 46 sec
CPU time 6 hours 45 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,133.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.37 MB
Peak swap size 11.44 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:25:03 (25384): wrapper (7.9.26016): starting
10:25:03 (25384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
10:25:06 (25384): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:25:06 (25384): 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\004\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:\Boinc\004\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
16:58:15 (25384): C:/Windows/system32/cmd.exe exited; CPU time 24346.843750
16:58:15 (25384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 625184335 bytes.
Dumping objects ->
{3835216} normal block at 0x000001C5A53E7A60, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835205} normal block at 0x000001C5A7164920, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x000001C5A71653A0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835183} normal block at 0x000001C5A7164260, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835172} normal block at 0x000001C5A7164F20, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835141} normal block at 0x000001C5A53E76E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835130} normal block at 0x000001C5A540DFF0, 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) : {3835127} normal block at 0x000001C5A53B7A40, 8 bytes long.
 Data: <  &#225;&#166;&#197;   > 00 00 E1 A6 C5 01 00 00 
{3834530} normal block at 0x000001C5A540F510, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001C5A53B7B30, 8 bytes long.
 Data: < 1 &#167;&#197;   > 90 31 17 A7 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C5A53C2DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5A53ABAA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001C5A53C4010, 16 bytes long.
 Data: < R<&#165;&#197;           > 08 52 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C5A53C4C90, 16 bytes long.
 Data: <&#224;Q<&#165;&#197;           > E0 51 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C5A53B8250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001C5A53C4D30, 16 bytes long.
 Data: <&#184;Q<&#165;&#197;           > B8 51 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C5A53C4BF0, 16 bytes long.
 Data: < Q<&#165;&#197;           > 90 51 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C5A53C48D0, 16 bytes long.
 Data: <hQ<&#165;&#197;           > 68 51 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C5A53C4100, 16 bytes long.
 Data: <@Q<&#165;&#197;           > 40 51 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C5A53BCA40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001C5A53C4600, 16 bytes long.
 Data: <&#216;&#207;:&#165;&#197;           > D8 CF 3A A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5A53B8010, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001C5A53C4790, 16 bytes long.
 Data: <&#176;&#207;:&#165;&#197;           > B0 CF 3A A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C5A53C4BA0, 16 bytes long.
 Data: < &#207;:&#165;&#197;           > 88 CF 3A A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C5A53C4740, 16 bytes long.
 Data: <`&#207;:&#165;&#197;           > 60 CF 3A A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C5A53C3FC0, 16 bytes long.
 Data: <8&#207;:&#165;&#197;           > 38 CF 3A A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C5A53C4510, 16 bytes long.
 Data: < &#207;:&#165;&#197;           > 10 CF 3A A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C5A53C4880, 16 bytes long.
 Data: <&#232;&#206;:&#165;&#197;           > E8 CE 3A A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C5A53B8A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001C5A53C4CE0, 16 bytes long.
 Data: <&#192;&#206;:&#165;&#197;           > C0 CE 3A A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C5A53ACEC0, 320 bytes long.
 Data: <&#224;L<&#165;&#197;   0&#138;;&#165;&#197;   > E0 4C 3C A5 C5 01 00 00 30 8A 3B A5 C5 01 00 00 
{270} normal block at 0x000001C5A53C44C0, 16 bytes long.
 Data: < Q<&#165;&#197;           > 20 51 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C5A53C4150, 16 bytes long.
 Data: <&#248;P<&#165;&#197;           > F8 50 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C5A53B89D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001C5A53C4AB0, 16 bytes long.
 Data: <&#208;P<&#165;&#197;           > D0 50 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C5A53B8550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001C5A53C3F70, 16 bytes long.
 Data: < P<&#165;&#197;           > 18 50 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5A53C4920, 16 bytes long.
 Data: <&#240;O<&#165;&#197;           > F0 4F 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C5A53C4A60, 16 bytes long.
 Data: <&#200;O<&#165;&#197;           > C8 4F 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C5A53C3F20, 16 bytes long.
 Data: <&#160;O<&#165;&#197;           > A0 4F 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C5A53C40B0, 16 bytes long.
 Data: <xO<&#165;&#197;           > 78 4F 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C5A53C4B00, 16 bytes long.
 Data: <PO<&#165;&#197;           > 50 4F 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C5A53C43D0, 16 bytes long.
 Data: <P&#205;;&#165;&#197;           > 50 CD 3B A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C5A53BCD50, 40 bytes long.
 Data: <&#208;C<&#165;&#197;   &#224;v>&#165;&#197;   > D0 43 3C A5 C5 01 00 00 E0 76 3E A5 C5 01 00 00 
{256} normal block at 0x000001C5A53C4380, 16 bytes long.
 Data: <0O<&#165;&#197;           > 30 4F 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C5A53C41F0, 16 bytes long.
 Data: < O<&#165;&#197;           > 08 4F 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C5A53B8970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001C5A53C41A0, 16 bytes long.
 Data: <&#224;N<&#165;&#197;           > E0 4E 3C A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C5A53C4EE0, 992 bytes long.
 Data: <&#160;A<&#165;&#197;   p&#137;;&#165;&#197;   > A0 41 3C A5 C5 01 00 00 70 89 3B A5 C5 01 00 00 
{88} normal block at 0x000001C5A53B7E30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001C5A53B7540, 16 bytes long.
 Data: <&#160;&#206;;&#165;&#197;           > A0 CE 3B A5 C5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001C5A53BCEA0, 40 bytes long.
 Data: <@u;&#165;&#197;   0~;&#165;&#197;   > 40 75 3B A5 C5 01 00 00 30 7E 3B A5 C5 01 00 00 
{65} normal block at 0x000001C5A53B77C0, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5A53B7270, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5A53B6F50, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C5A53B6E60, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C5A53B6DC0, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C5A53B72C0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C5A53B7950, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C5A53B7720, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C5A53B7900, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C5A53B7860, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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