Task 38645067

Name p38_3_A29_A01_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND0730_0
Workunit 31590178
Created 12 May 2026, 6:52:17 UTC
Sent 12 May 2026, 6:52:22 UTC
Report deadline 17 May 2026, 6:52:22 UTC
Received 12 May 2026, 19:55:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 12 hours 21 min 10 sec
CPU time 12 hours 0 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.57 MB
Peak swap size 12.90 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:35:18 (2236): wrapper (7.9.26016): starting
00:35:18 (2236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
00:35:22 (2236): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:35:22 (2236): 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\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:\ProgramData\BOINC\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
12:55:15 (2236): C:/Windows/system32/cmd.exe exited; CPU time 43234.781250
12:55:15 (2236): 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: 517510477 bytes.
Dumping objects ->
{3835310} normal block at 0x0000016E3BD4D0E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000016E39F14B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000016E39F14BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x0000016E39F14A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000016E39F14990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x0000016E3BD979C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000016E3BDAF140, 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) : {3835221} normal block at 0x0000016E39F0AE10, 8 bytes long.
 Data: <  A:n   > 00 00 41 3A 6E 01 00 00 
{3834573} normal block at 0x0000016E3BDAEC70, 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 0x0000016E39F0ADC0, 8 bytes long.
 Data: <p&#170;&#243;9n   > 70 AA F3 39 6E 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000016E39F10760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016E39F06670, 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 0x0000016E39F15560, 16 bytes long.
 Data: <(g&#241;9n           > 28 67 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016E39F16050, 16 bytes long.
 Data: < g&#241;9n           > 00 67 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016E39F0FED0, 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 0x0000016E39F156A0, 16 bytes long.
 Data: <&#216;f&#241;9n           > D8 66 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016E39F159C0, 16 bytes long.
 Data: <&#176;f&#241;9n           > B0 66 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016E39F15E70, 16 bytes long.
 Data: < f&#241;9n           > 88 66 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016E39F15970, 16 bytes long.
 Data: <`f&#241;9n           > 60 66 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016E39F14840, 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 0x0000016E39F15920, 16 bytes long.
 Data: <H &#240;9n           > 48 90 F0 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016E39F0FF30, 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 0x0000016E39F15880, 16 bytes long.
 Data: <  &#240;9n           > 20 90 F0 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016E39F16140, 16 bytes long.
 Data: <&#248; &#240;9n           > F8 8F F0 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016E39F157E0, 16 bytes long.
 Data: <&#208; &#240;9n           > D0 8F F0 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016E39F15790, 16 bytes long.
 Data: <&#168; &#240;9n           > A8 8F F0 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016E39F15BF0, 16 bytes long.
 Data: <  &#240;9n           > 80 8F F0 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016E39F15D80, 16 bytes long.
 Data: <X &#240;9n           > 58 8F F0 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016E39F0F7B0, 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 0x0000016E39F155B0, 16 bytes long.
 Data: <0 &#240;9n           > 30 8F F0 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016E39F08F30, 320 bytes long.
 Data: <&#176;U&#241;9n   &#176;&#247;&#240;9n   > B0 55 F1 39 6E 01 00 00 B0 F7 F0 39 6E 01 00 00 
{275} normal block at 0x0000016E39F15740, 16 bytes long.
 Data: <@f&#241;9n           > 40 66 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016E39F158D0, 16 bytes long.
 Data: < f&#241;9n           > 18 66 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016E39F0FE10, 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 0x0000016E39F15D30, 16 bytes long.
 Data: <&#240;e&#241;9n           > F0 65 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016E39F0FCF0, 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 0x0000016E39F16190, 16 bytes long.
 Data: <8e&#241;9n           > 38 65 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016E39F15830, 16 bytes long.
 Data: < e&#241;9n           > 10 65 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016E39F15420, 16 bytes long.
 Data: <&#232;d&#241;9n           > E8 64 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016E39F15CE0, 16 bytes long.
 Data: <&#192;d&#241;9n           > C0 64 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016E39F15E20, 16 bytes long.
 Data: < d&#241;9n           > 98 64 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016E39F16000, 16 bytes long.
 Data: <pd&#241;9n           > 70 64 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016E39F15330, 16 bytes long.
 Data: < J&#241;9n           > 00 4A F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016E39F14A00, 40 bytes long.
 Data: <0S&#241;9n   &#192;y&#217;;n   > 30 53 F1 39 6E 01 00 00 C0 79 D9 3B 6E 01 00 00 
{261} normal block at 0x0000016E39F15510, 16 bytes long.
 Data: <Pd&#241;9n           > 50 64 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016E39F15FB0, 16 bytes long.
 Data: <(d&#241;9n           > 28 64 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016E39F10350, 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 0x0000016E39F154C0, 16 bytes long.
 Data: < d&#241;9n           > 00 64 F1 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016E39F16400, 992 bytes long.
 Data: <&#192;T&#241;9n   P &#241;9n   > C0 54 F1 39 6E 01 00 00 50 03 F1 39 6E 01 00 00 
{93} normal block at 0x0000016E39F0FDB0, 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 0x0000016E39F0A960, 16 bytes long.
 Data: <P&#238;&#239;9n           > 50 EE EF 39 6E 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000016E39EFEE50, 40 bytes long.
 Data: <`&#169;&#240;9n   &#176;&#253;&#240;9n   > 60 A9 F0 39 6E 01 00 00 B0 FD F0 39 6E 01 00 00 
{70} normal block at 0x0000016E39F0A4B0, 16 bytes long.
 Data: < &#234;&#132; &#247;           > 80 EA 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016E39F0A910, 16 bytes long.
 Data: <@&#233;&#132; &#247;           > 40 E9 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016E39F0A6E0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016E39F0AC30, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016E39F0A320, 16 bytes long.
 Data: <P   &#247;           > 50 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016E39F0A8C0, 16 bytes long.
 Data: <0   &#247;           > 30 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016E39F0A870, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016E39F0A550, 16 bytes long.
 Data: <    &#247;           > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016E39F0ABE0, 16 bytes long.
 Data: <p   &#247;           > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016E39F0AF00, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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