Task 38621568

Name p38_2_A32_A26_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND6714_1
Workunit 31571536
Created 20 Apr 2026, 10:14:23 UTC
Sent 20 Apr 2026, 10:14:30 UTC
Report deadline 25 Apr 2026, 10:14:30 UTC
Received 21 Apr 2026, 7:40:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 422479
Run time 21 hours 26 min 22 sec
CPU time 21 hours 37 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.41 MB
Peak swap size 16.04 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:29:32 (25004): wrapper (7.9.26016): starting
03:29:32 (25004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
03:29:41 (25004): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:29:41 (25004): 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 'D:\ProgramData\BOINC\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 'D:\ProgramData\BOINC\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
00:35:31 (25004): C:/Windows/system32/cmd.exe exited; CPU time 77849.734375
00:35:31 (25004): 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: 1287143887 bytes.
Dumping objects ->
{3835247} normal block at 0x0000017C378D54C0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000017C378D5450, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000017C378D50D0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x0000017C378D5060, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000017C378D5220, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x0000017C396F6760, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x0000017C3970EC90, 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) : {3835158} normal block at 0x0000017C378CD360, 8 bytes long.
 Data: <  &#217;7|   > 00 00 D9 37 7C 01 00 00 
{3834543} normal block at 0x0000017C3970EDF0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000017C378CD9F0, 8 bytes long.
 Data: <&#192;Hu9|   > C0 48 75 39 7C 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000017C378C1280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017C378C1A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000017C378D5C40, 16 bytes long.
 Data: < m 7|           > 98 6D 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017C378D60A0, 16 bytes long.
 Data: <pm 7|           > 70 6D 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017C378D1250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000017C378D60F0, 16 bytes long.
 Data: <Hm 7|           > 48 6D 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017C378D6730, 16 bytes long.
 Data: < m 7|           > 20 6D 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017C378D6460, 16 bytes long.
 Data: <&#248;l 7|           > F8 6C 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017C378D5D30, 16 bytes long.
 Data: <&#208;l 7|           > D0 6C 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017C378D4F10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000017C378D6690, 16 bytes long.
 Data: <h&#255;&#139;7|           > 68 FF 8B 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017C378D0F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000017C378D65A0, 16 bytes long.
 Data: <@&#255;&#139;7|           > 40 FF 8B 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017C378D6370, 16 bytes long.
 Data: < &#255;&#139;7|           > 18 FF 8B 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017C378D5BF0, 16 bytes long.
 Data: <&#240;&#254;&#139;7|           > F0 FE 8B 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017C378D5BA0, 16 bytes long.
 Data: <&#200;&#254;&#139;7|           > C8 FE 8B 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017C378D5C90, 16 bytes long.
 Data: <&#160;&#254;&#139;7|           > A0 FE 8B 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017C378D5B50, 16 bytes long.
 Data: <x&#254;&#139;7|           > 78 FE 8B 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017C378D1CD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000017C378D6A00, 16 bytes long.
 Data: <P&#254;&#139;7|           > 50 FE 8B 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017C378BFE50, 320 bytes long.
 Data: < j 7|   &#208;  7|   > 00 6A 8D 37 7C 01 00 00 D0 1C 8D 37 7C 01 00 00 
{269} normal block at 0x0000017C378D5B00, 16 bytes long.
 Data: <&#176;l 7|           > B0 6C 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017C378D5F10, 16 bytes long.
 Data: < l 7|           > 88 6C 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017C378D0E90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000017C378D66E0, 16 bytes long.
 Data: <`l 7|           > 60 6C 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017C378D1190, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000017C378D6910, 16 bytes long.
 Data: <&#168;k 7|           > A8 6B 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017C378D6050, 16 bytes long.
 Data: < k 7|           > 80 6B 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017C378D61E0, 16 bytes long.
 Data: <Xk 7|           > 58 6B 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017C378D5FB0, 16 bytes long.
 Data: <0k 7|           > 30 6B 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017C378D6870, 16 bytes long.
 Data: < k 7|           > 08 6B 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017C378D6190, 16 bytes long.
 Data: <&#224;j 7|           > E0 6A 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017C378D5EC0, 16 bytes long.
 Data: <&#160;N 7|           > A0 4E 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017C378D4EA0, 40 bytes long.
 Data: <&#192;^ 7|   `go9|   > C0 5E 8D 37 7C 01 00 00 60 67 6F 39 7C 01 00 00 
{255} normal block at 0x0000017C378D65F0, 16 bytes long.
 Data: <&#192;j 7|           > C0 6A 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017C378D6640, 16 bytes long.
 Data: < j 7|           > 98 6A 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017C378D15B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000017C378D62D0, 16 bytes long.
 Data: <pj 7|           > 70 6A 8D 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000017C378D6A70, 992 bytes long.
 Data: <&#208;b 7|   &#176;  7|   > D0 62 8D 37 7C 01 00 00 B0 15 8D 37 7C 01 00 00 
{87} normal block at 0x0000017C378D1790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000017C378CD8B0, 16 bytes long.
 Data: < &#221;&#139;7|           > 80 DD 8B 37 7C 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000017C378BDD80, 40 bytes long.
 Data: <&#176;&#216;&#140;7|      7|   > B0 D8 8C 37 7C 01 00 00 90 17 8D 37 7C 01 00 00 
{64} normal block at 0x0000017C378CD4A0, 16 bytes long.
 Data: < &#234;&#139;&#232;&#247;           > 80 EA 8B E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017C378CDDB0, 16 bytes long.
 Data: <@&#233;&#139;&#232;&#247;           > 40 E9 8B E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017C378CD810, 16 bytes long.
 Data: <&#248;W &#232;&#247;           > F8 57 88 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017C378CDD10, 16 bytes long.
 Data: <&#216;W &#232;&#247;           > D8 57 88 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017C378CDF40, 16 bytes long.
 Data: <P  &#232;&#247;           > 50 04 88 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017C378CDCC0, 16 bytes long.
 Data: <0  &#232;&#247;           > 30 04 88 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017C378CD9A0, 16 bytes long.
 Data: <&#224;  &#232;&#247;           > E0 02 88 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017C378CD7C0, 16 bytes long.
 Data: <   &#232;&#247;           > 10 04 88 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017C378CD720, 16 bytes long.
 Data: <p  &#232;&#247;           > 70 04 88 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000017C378CD860, 16 bytes long.
 Data: < &#192;&#134;&#232;&#247;           > 18 C0 86 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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