Task 38621283

Name p38_2_A16_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND8312_0
Workunit 31572171
Created 20 Apr 2026, 8:47:53 UTC
Sent 20 Apr 2026, 8:48:01 UTC
Report deadline 25 Apr 2026, 8:48:01 UTC
Received 20 Apr 2026, 15:00:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 3 hours 6 min 30 sec
CPU time 2 hours 47 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.28 MB
Peak swap size 19.19 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:54:25 (40568): wrapper (7.9.26016): starting
13:54:25 (40568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
13:54:26 (40568): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:54:26 (40568): 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\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:\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
17:00:11 (40568): C:/Windows/system32/cmd.exe exited; CPU time 10065.828125
17:00:11 (40568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 179149623 bytes.
Dumping objects ->
{3835250} normal block at 0x000001F35EC2A6A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001F35EC2B120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001F35EC2AEF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001F35EC2AE80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001F35EC003F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001F360BD9B20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x000001F35EBFD920, 8 bytes long.
 Data: <   _&#243;   > 00 00 1A 5F F3 01 00 00 
{3833959} normal block at 0x000001F35EBFD4C0, 8 bytes long.
 Data: < 2&#195;`&#243;   > 80 32 C3 60 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F35EBF1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F35EBF2670, 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 0x000001F35EC06210, 16 bytes long.
 Data: <&#184;i&#192;^&#243;           > B8 69 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F35EC05EA0, 16 bytes long.
 Data: < i&#192;^&#243;           > 90 69 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F35EC01270, 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 0x000001F35EC05BD0, 16 bytes long.
 Data: <hi&#192;^&#243;           > 68 69 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F35EC064E0, 16 bytes long.
 Data: <@i&#192;^&#243;           > 40 69 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F35EC05F90, 16 bytes long.
 Data: < i&#192;^&#243;           > 18 69 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F35EC056D0, 16 bytes long.
 Data: <&#240;h&#192;^&#243;           > F0 68 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F35EC00850, 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 0x000001F35EC061C0, 16 bytes long.
 Data: <  &#191;^&#243;           > 18 07 BF 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F35EC00D30, 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 0x000001F35EC060D0, 16 bytes long.
 Data: <&#240; &#191;^&#243;           > F0 06 BF 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F35EC05810, 16 bytes long.
 Data: <&#200; &#191;^&#243;           > C8 06 BF 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F35EC05860, 16 bytes long.
 Data: <&#160; &#191;^&#243;           > A0 06 BF 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F35EC063F0, 16 bytes long.
 Data: <x &#191;^&#243;           > 78 06 BF 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F35EC05B80, 16 bytes long.
 Data: <P &#191;^&#243;           > 50 06 BF 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F35EC05C20, 16 bytes long.
 Data: <( &#191;^&#243;           > 28 06 BF 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F35EC01990, 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 0x000001F35EC06440, 16 bytes long.
 Data: <  &#191;^&#243;           > 00 06 BF 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F35EBF0600, 320 bytes long.
 Data: <@d&#192;^&#243;     &#192;^&#243;   > 40 64 C0 5E F3 01 00 00 90 19 C0 5E F3 01 00 00 
{275} normal block at 0x000001F35EC05770, 16 bytes long.
 Data: <&#208;h&#192;^&#243;           > D0 68 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F35EC05D60, 16 bytes long.
 Data: <&#168;h&#192;^&#243;           > A8 68 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F35EC010F0, 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 0x000001F35EC06580, 16 bytes long.
 Data: < h&#192;^&#243;           > 80 68 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F35EC018D0, 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 0x000001F35EC05D10, 16 bytes long.
 Data: <&#200;g&#192;^&#243;           > C8 67 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F35EC05E00, 16 bytes long.
 Data: <&#160;g&#192;^&#243;           > A0 67 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F35EC05B30, 16 bytes long.
 Data: <xg&#192;^&#243;           > 78 67 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F35EC06030, 16 bytes long.
 Data: <Pg&#192;^&#243;           > 50 67 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F35EC062B0, 16 bytes long.
 Data: <(g&#192;^&#243;           > 28 67 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F35EC06170, 16 bytes long.
 Data: < g&#192;^&#243;           > 00 67 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F35EC05FE0, 16 bytes long.
 Data: <&#176; &#192;^&#243;           > B0 05 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F35EC005B0, 40 bytes long.
 Data: <&#224;_&#192;^&#243;    &#155;&#189;`&#243;   > E0 5F C0 5E F3 01 00 00 20 9B BD 60 F3 01 00 00 
{261} normal block at 0x000001F35EC05DB0, 16 bytes long.
 Data: <&#224;f&#192;^&#243;           > E0 66 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F35EC05F40, 16 bytes long.
 Data: <&#184;f&#192;^&#243;           > B8 66 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F35EC00E50, 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 0x000001F35EC057C0, 16 bytes long.
 Data: < f&#192;^&#243;           > 90 66 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F35EC06690, 992 bytes long.
 Data: <&#192;W&#192;^&#243;   P &#192;^&#243;   > C0 57 C0 5E F3 01 00 00 50 0E C0 5E F3 01 00 00 
{93} normal block at 0x000001F35EC01930, 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 0x000001F35EBFD1A0, 16 bytes long.
 Data: <@ &#192;^&#243;           > 40 05 C0 5E F3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F35EC00540, 40 bytes long.
 Data: <&#160;&#209;&#191;^&#243;   0 &#192;^&#243;   > A0 D1 BF 5E F3 01 00 00 30 19 C0 5E F3 01 00 00 
{70} normal block at 0x000001F35EBFDD30, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F35EBFD290, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F35EBFD790, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F35EBFD9C0, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F35EBFD970, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F35EBFDC90, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F35EBFDA60, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F35EBFD510, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F35EBFDD80, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F35EBFDBF0, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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