Task 38619549

Name p38_2_A31_A11_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND6151_0
Workunit 31570899
Created 18 Apr 2026, 23:19:16 UTC
Sent 18 Apr 2026, 23:19:26 UTC
Report deadline 23 Apr 2026, 23:19:26 UTC
Received 19 Apr 2026, 10:59:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 3 hours 58 min 29 sec
CPU time 3 hours 58 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 805.80 MB
Peak swap size 10.12 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:04:41 (1116): wrapper (7.9.26016): starting
02:04:41 (1116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
02:04:42 (1116): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:04:42 (1116): 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:\BOINCData\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:\BOINCData\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
05:56:32 (1116): C:/Windows/system32/cmd.exe exited; CPU time 14309.656250
05:56:32 (1116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 177240511 bytes.
Dumping objects ->
{3835219} normal block at 0x0000018C064144F0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x0000018C081462D0, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x0000018C08145070, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x0000018C08145190, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x0000018C08144E90, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x0000018C06414AA0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x0000018C0810E4B0, 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) : {3835130} normal block at 0x0000018C0640D6F0, 8 bytes long.
 Data: <  8 &#140;   > 00 00 38 06 8C 01 00 00 
{3834534} normal block at 0x0000018C0810DDD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000018C0640D790, 8 bytes long.
 Data: <@&#214;? &#140;   > 40 D6 3F 06 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018C064021A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018C063FF3F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000018C06415AA0, 16 bytes long.
 Data: < bA &#140;           > 98 62 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018C06415A50, 16 bytes long.
 Data: <pbA &#140;           > 70 62 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018C06411260, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000018C064154B0, 16 bytes long.
 Data: <HbA &#140;           > 48 62 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018C064152D0, 16 bytes long.
 Data: < bA &#140;           > 20 62 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018C064156E0, 16 bytes long.
 Data: <&#248;aA &#140;           > F8 61 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018C06415500, 16 bytes long.
 Data: <&#208;aA &#140;           > D0 61 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018C06414640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000018C06415BE0, 16 bytes long.
 Data: <&#232; @ &#140;           > E8 13 40 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018C06410540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000018C06415730, 16 bytes long.
 Data: <&#192; @ &#140;           > C0 13 40 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018C064150A0, 16 bytes long.
 Data: <  @ &#140;           > 98 13 40 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018C064155F0, 16 bytes long.
 Data: <p @ &#140;           > 70 13 40 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018C064150F0, 16 bytes long.
 Data: <H @ &#140;           > 48 13 40 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018C06415B90, 16 bytes long.
 Data: <  @ &#140;           > 20 13 40 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018C06415910, 16 bytes long.
 Data: <&#248; @ &#140;           > F8 12 40 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018C064106C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000018C06415050, 16 bytes long.
 Data: <&#208; @ &#140;           > D0 12 40 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018C064012D0, 320 bytes long.
 Data: <PPA &#140;   &#192; A &#140;   > 50 50 41 06 8C 01 00 00 C0 06 41 06 8C 01 00 00 
{274} normal block at 0x0000018C06415460, 16 bytes long.
 Data: <&#176;aA &#140;           > B0 61 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018C06415780, 16 bytes long.
 Data: < aA &#140;           > 88 61 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018C06410D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000018C06415EB0, 16 bytes long.
 Data: <`aA &#140;           > 60 61 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018C06410600, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000018C06415B40, 16 bytes long.
 Data: <&#168;`A &#140;           > A8 60 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018C06415690, 16 bytes long.
 Data: < `A &#140;           > 80 60 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018C06415820, 16 bytes long.
 Data: <X`A &#140;           > 58 60 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018C064155A0, 16 bytes long.
 Data: <0`A &#140;           > 30 60 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018C06415F00, 16 bytes long.
 Data: < `A &#140;           > 08 60 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018C064158C0, 16 bytes long.
 Data: <&#224;_A &#140;           > E0 5F 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018C06415AF0, 16 bytes long.
 Data: <&#224;HA &#140;           > E0 48 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018C064148E0, 40 bytes long.
 Data: <&#240;ZA &#140;   &#160;JA &#140;   > F0 5A 41 06 8C 01 00 00 A0 4A 41 06 8C 01 00 00 
{260} normal block at 0x0000018C06414FB0, 16 bytes long.
 Data: <&#192;_A &#140;           > C0 5F 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018C064153C0, 16 bytes long.
 Data: < _A &#140;           > 98 5F 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018C06410CC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000018C06415000, 16 bytes long.
 Data: <p_A &#140;           > 70 5F 41 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018C06415F70, 992 bytes long.
 Data: < PA &#140;   &#192; A &#140;   > 00 50 41 06 8C 01 00 00 C0 0C 41 06 8C 01 00 00 
{92} normal block at 0x0000018C06411080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000018C0640D8D0, 16 bytes long.
 Data: <0&#253;? &#140;           > 30 FD 3F 06 8C 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000018C063FFD30, 40 bytes long.
 Data: <&#208;&#216;@ &#140;     A &#140;   > D0 D8 40 06 8C 01 00 00 80 10 41 06 8C 01 00 00 
{69} normal block at 0x0000018C0640D380, 16 bytes long.
 Data: < &#234;f&#229;&#247;           > 80 EA 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018C0640DB50, 16 bytes long.
 Data: <@&#233;f&#229;&#247;           > 40 E9 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018C0640D290, 16 bytes long.
 Data: <&#248;Wc&#229;&#247;           > F8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018C0640D650, 16 bytes long.
 Data: <&#216;Wc&#229;&#247;           > D8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018C0640DBA0, 16 bytes long.
 Data: <P c&#229;&#247;           > 50 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018C0640D600, 16 bytes long.
 Data: <0 c&#229;&#247;           > 30 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018C0640D880, 16 bytes long.
 Data: <&#224; c&#229;&#247;           > E0 02 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018C0640D830, 16 bytes long.
 Data: <  c&#229;&#247;           > 10 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018C0640D970, 16 bytes long.
 Data: <p c&#229;&#247;           > 70 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018C0640D5B0, 16 bytes long.
 Data: < &#192;a&#229;&#247;           > 18 C0 61 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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