Task 38602381

Name p38_A32_A07_r0_5-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND2896_1
Workunit 31556789
Created 10 Apr 2026, 1:03:36 UTC
Sent 10 Apr 2026, 1:03:46 UTC
Report deadline 15 Apr 2026, 1:03:46 UTC
Received 10 Apr 2026, 6:34:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 3 hours 59 min 38 sec
CPU time 3 hours 59 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,171.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.96 MB
Peak swap size 5.48 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:33:41 (14128): wrapper (7.9.26016): starting
05:33:41 (14128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
05:33:42 (14128): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:33:42 (14128): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:33:22 (14128): C:/Windows/system32/cmd.exe exited; CPU time 14378.750000
09:33:22 (14128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 189259615 bytes.
Dumping objects ->
{3835232} normal block at 0x0000021C34251640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000021C34251020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000021C342512C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x0000021C34250DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000021C34251170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000021C343ED4C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x0000021C329369F0, 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) : {3835143} normal block at 0x0000021C328EB190, 8 bytes long.
 Data: <  &#139;2    > 00 00 8B 32 1C 02 00 00 
{3834542} normal block at 0x0000021C32937140, 140 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 0x0000021C328EAE70, 8 bytes long.
 Data: <@L 2    > 40 4C 8D 32 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021C328D4520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021C328D6350, 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 0x0000021C328EB780, 16 bytes long.
 Data: <&#200;&#191;&#142;2            > C8 BF 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C328EB8C0, 16 bytes long.
 Data: <&#160;&#191;&#142;2            > A0 BF 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021C328E7C60, 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 0x0000021C328EB2D0, 16 bytes long.
 Data: <x&#191;&#142;2            > 78 BF 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C328EB280, 16 bytes long.
 Data: <P&#191;&#142;2            > 50 BF 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021C328EB500, 16 bytes long.
 Data: <(&#191;&#142;2            > 28 BF 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021C328EAF10, 16 bytes long.
 Data: < &#191;&#142;2            > 00 BF 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C328E6A00, 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 0x0000021C328EAEC0, 16 bytes long.
 Data: <&#200;A 2            > C8 41 8D 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C328E7360, 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 0x0000021C328EADD0, 16 bytes long.
 Data: <&#160;A 2            > A0 41 8D 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C328EAD30, 16 bytes long.
 Data: <xA 2            > 78 41 8D 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021C328EBB40, 16 bytes long.
 Data: <PA 2            > 50 41 8D 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C328EB0A0, 16 bytes long.
 Data: <(A 2            > 28 41 8D 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021C328EAD80, 16 bytes long.
 Data: < A 2            > 00 41 8D 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C328EB410, 16 bytes long.
 Data: <&#216;@ 2            > D8 40 8D 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C328E7000, 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 0x0000021C328EB230, 16 bytes long.
 Data: <&#176;@ 2            > B0 40 8D 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C328D40B0, 320 bytes long.
 Data: <0&#178;&#142;2     p&#142;2    > 30 B2 8E 32 1C 02 00 00 00 70 8E 32 1C 02 00 00 
{274} normal block at 0x0000021C328EB5A0, 16 bytes long.
 Data: <&#224;&#190;&#142;2            > E0 BE 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C328EB6E0, 16 bytes long.
 Data: <&#184;&#190;&#142;2            > B8 BE 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C328E74E0, 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 0x0000021C328EB640, 16 bytes long.
 Data: < &#190;&#142;2            > 90 BE 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C328E7180, 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 0x0000021C328EACE0, 16 bytes long.
 Data: <&#216;&#189;&#142;2            > D8 BD 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C328EB820, 16 bytes long.
 Data: <&#176;&#189;&#142;2            > B0 BD 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C328EBBE0, 16 bytes long.
 Data: < &#189;&#142;2            > 88 BD 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C328EB370, 16 bytes long.
 Data: <`&#189;&#142;2            > 60 BD 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021C328EB0F0, 16 bytes long.
 Data: <8&#189;&#142;2            > 38 BD 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C328EB050, 16 bytes long.
 Data: < &#189;&#142;2            > 10 BD 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021C328EBAF0, 16 bytes long.
 Data: < i&#142;2            > 20 69 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C328E6920, 40 bytes long.
 Data: <&#240;&#186;&#142;2    &#192;&#212;>4    > F0 BA 8E 32 1C 02 00 00 C0 D4 3E 34 1C 02 00 00 
{260} normal block at 0x0000021C328EB000, 16 bytes long.
 Data: <&#240;&#188;&#142;2            > F0 BC 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021C328EB140, 16 bytes long.
 Data: <&#200;&#188;&#142;2            > C8 BC 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021C328E7BA0, 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 0x0000021C328EB690, 16 bytes long.
 Data: <&#160;&#188;&#142;2            > A0 BC 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021C328EBCA0, 992 bytes long.
 Data: < &#182;&#142;2    &#160;{&#142;2    > 90 B6 8E 32 1C 02 00 00 A0 7B 8E 32 1C 02 00 00 
{92} normal block at 0x0000021C328E7480, 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 0x0000021C328DF840, 16 bytes long.
 Data: <0l&#142;2            > 30 6C 8E 32 1C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021C328E6C30, 40 bytes long.
 Data: <@&#248; 2     t&#142;2    > 40 F8 8D 32 1C 02 00 00 80 74 8E 32 1C 02 00 00 
{69} normal block at 0x0000021C328DFD90, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C328DF430, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C328DF200, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C328DF7F0, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C328DF070, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021C328DFF20, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021C328DF480, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021C328DF7A0, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021C328DF750, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021C328DFE80, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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