Task 38603399

Name PTP1B_A12_A03_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND5296_0
Workunit 31557670
Created 10 Apr 2026, 17:46:36 UTC
Sent 10 Apr 2026, 17:46:38 UTC
Report deadline 15 Apr 2026, 17:46:38 UTC
Received 10 Apr 2026, 21:17:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 2 hours 55 min 18 sec
CPU time 2 hours 55 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 633.71 MB
Peak swap size 9.80 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:30:13 (19836): wrapper (7.9.26016): starting
20:30:13 (19836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
20:30:14 (19836): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:30:14 (19836): 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
23:17:30 (19836): C:/Windows/system32/cmd.exe exited; CPU time 10518.453125
23:17:30 (19836): 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: 148812337 bytes.
Dumping objects ->
{3835240} normal block at 0x000001BFDD6A17A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001BFDD6A2220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001BFDD655720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000001BFDD655480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001BFDD655410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000001BFDF44BFC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000001BFDD6A0180, 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) : {3835151} normal block at 0x000001BFDD64DDB0, 8 bytes long.
 Data: <  a&#221;&#191;   > 00 00 61 DD BF 01 00 00 
{3834550} normal block at 0x000001BFDD6A0800, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001BFDD64E350, 8 bytes long.
 Data: < &#218;c&#221;&#191;   > 20 DA 63 DD BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001BFDD641590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BFDD642770, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001BFDD656380, 16 bytes long.
 Data: < oe&#221;&#191;           > 88 6F 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BFDD6567E0, 16 bytes long.
 Data: <`oe&#221;&#191;           > 60 6F 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BFDD650610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001BFDD656240, 16 bytes long.
 Data: <8oe&#221;&#191;           > 38 6F 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BFDD6560B0, 16 bytes long.
 Data: < oe&#221;&#191;           > 10 6F 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BFDD6563D0, 16 bytes long.
 Data: <&#232;ne&#221;&#191;           > E8 6E 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BFDD656330, 16 bytes long.
 Data: <&#192;ne&#221;&#191;           > C0 6E 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BFDD6556B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001BFDD6562E0, 16 bytes long.
 Data: <x&#245;c&#221;&#191;           > 78 F5 63 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BFDD650130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001BFDD6566F0, 16 bytes long.
 Data: <P&#245;c&#221;&#191;           > 50 F5 63 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BFDD655CF0, 16 bytes long.
 Data: <(&#245;c&#221;&#191;           > 28 F5 63 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BFDD656560, 16 bytes long.
 Data: < &#245;c&#221;&#191;           > 00 F5 63 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BFDD656B50, 16 bytes long.
 Data: <&#216;&#244;c&#221;&#191;           > D8 F4 63 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BFDD656880, 16 bytes long.
 Data: <&#176;&#244;c&#221;&#191;           > B0 F4 63 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BFDD656420, 16 bytes long.
 Data: < &#244;c&#221;&#191;           > 88 F4 63 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BFDD650250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001BFDD656B00, 16 bytes long.
 Data: <`&#244;c&#221;&#191;           > 60 F4 63 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BFDD63F460, 320 bytes long.
 Data: < ke&#221;&#191;   P e&#221;&#191;   > 00 6B 65 DD BF 01 00 00 50 02 65 DD BF 01 00 00 
{278} normal block at 0x000001BFDD6568D0, 16 bytes long.
 Data: <&#160;ne&#221;&#191;           > A0 6E 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BFDD656510, 16 bytes long.
 Data: <xne&#221;&#191;           > 78 6E 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BFDD64F8F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001BFDD656650, 16 bytes long.
 Data: <Pne&#221;&#191;           > 50 6E 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BFDD650670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001BFDD655CA0, 16 bytes long.
 Data: < me&#221;&#191;           > 98 6D 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BFDD6564C0, 16 bytes long.
 Data: <pme&#221;&#191;           > 70 6D 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BFDD656BF0, 16 bytes long.
 Data: <Hme&#221;&#191;           > 48 6D 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BFDD6566A0, 16 bytes long.
 Data: < me&#221;&#191;           > 20 6D 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BFDD655E80, 16 bytes long.
 Data: <&#248;le&#221;&#191;           > F8 6C 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BFDD656BA0, 16 bytes long.
 Data: <&#208;le&#221;&#191;           > D0 6C 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BFDD656A60, 16 bytes long.
 Data: <&#192;Re&#221;&#191;           > C0 52 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BFDD6552C0, 40 bytes long.
 Data: <`je&#221;&#191;   &#192;&#191;D&#223;&#191;   > 60 6A 65 DD BF 01 00 00 C0 BF 44 DF BF 01 00 00 
{264} normal block at 0x000001BFDD656290, 16 bytes long.
 Data: <&#176;le&#221;&#191;           > B0 6C 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BFDD6561F0, 16 bytes long.
 Data: < le&#221;&#191;           > 88 6C 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BFDD650430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001BFDD655FC0, 16 bytes long.
 Data: <`le&#221;&#191;           > 60 6C 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BFDD656C60, 992 bytes long.
 Data: <&#192;_e&#221;&#191;   0 e&#221;&#191;   > C0 5F 65 DD BF 01 00 00 30 04 65 DD BF 01 00 00 
{96} normal block at 0x000001BFDD64FBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001BFDD64DC20, 16 bytes long.
 Data: <P e&#221;&#191;           > 50 11 65 DD BF 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001BFDD651150, 40 bytes long.
 Data: < &#220;d&#221;&#191;   &#240;&#251;d&#221;&#191;   > 20 DC 64 DD BF 01 00 00 F0 FB 64 DD BF 01 00 00 
{73} normal block at 0x000001BFDD64E030, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BFDD64D8B0, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BFDD64DB80, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BFDD64E080, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BFDD64D860, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BFDD64D5E0, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BFDD64E260, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BFDD64DBD0, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BFDD64E1C0, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BFDD64DCC0, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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