Task 38613583

Name PTP1B_A20_A18_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND3435_0
Workunit 31566042
Created 16 Apr 2026, 22:04:30 UTC
Sent 16 Apr 2026, 22:04:33 UTC
Report deadline 21 Apr 2026, 22:04:33 UTC
Received 17 Apr 2026, 3:04:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 4 hours 30 min 41 sec
CPU time 4 hours 15 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 623.46 MB
Peak swap size 6.73 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:33:40 (9392): wrapper (7.9.26016): starting
23:33:40 (9392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
23:33:41 (9392): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:33:41 (9392): 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
04:03:13 (9392): C:/Windows/system32/cmd.exe exited; CPU time 15349.437500
04:03:13 (9392): 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: 218786431 bytes.
Dumping objects ->
{3835306} normal block at 0x00000229E90B3400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x00000229E72A6060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x00000229E72A5DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x00000229E72A5FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000229E72A6370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x00000229E9028540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000229E903EEF0, 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) : {3835217} normal block at 0x00000229E729DFF0, 8 bytes long.
 Data: <  w&#231;)   > 00 00 77 E7 29 02 00 00 
{3834571} normal block at 0x00000229E903EC30, 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 0x00000229E729DD20, 8 bytes long.
 Data: <&#208;&#213;(&#231;)   > D0 D5 28 E7 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000229E7290EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000229E7291E10, 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 0x00000229E72A7320, 16 bytes long.
 Data: <&#168; *&#231;)           > A8 0F 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000229E72A7460, 16 bytes long.
 Data: <  *&#231;)           > 80 0F 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000229E72A1F20, 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 0x00000229E72A6AB0, 16 bytes long.
 Data: <X *&#231;)           > 58 0F 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000229E72A7410, 16 bytes long.
 Data: <0 *&#231;)           > 30 0F 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000229E72A6560, 16 bytes long.
 Data: <  *&#231;)           > 08 0F 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000229E72A72D0, 16 bytes long.
 Data: <&#224; *&#231;)           > E0 0E 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000229E72A60D0, 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 0x00000229E72A69C0, 16 bytes long.
 Data: <(&#241;(&#231;)           > 28 F1 28 E7 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000229E72A1E60, 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 0x00000229E72A74B0, 16 bytes long.
 Data: < &#241;(&#231;)           > 00 F1 28 E7 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229E72A6BF0, 16 bytes long.
 Data: <&#216;&#240;(&#231;)           > D8 F0 28 E7 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000229E72A6C90, 16 bytes long.
 Data: <&#176;&#240;(&#231;)           > B0 F0 28 E7 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000229E72A66A0, 16 bytes long.
 Data: < &#240;(&#231;)           > 88 F0 28 E7 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000229E72A7280, 16 bytes long.
 Data: <`&#240;(&#231;)           > 60 F0 28 E7 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000229E72A6B00, 16 bytes long.
 Data: <8&#240;(&#231;)           > 38 F0 28 E7 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000229E72A1980, 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 0x00000229E72A6D30, 16 bytes long.
 Data: < &#240;(&#231;)           > 10 F0 28 E7 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229E728F010, 320 bytes long.
 Data: <0m*&#231;)     *&#231;)   > 30 6D 2A E7 29 02 00 00 80 19 2A E7 29 02 00 00 
{274} normal block at 0x00000229E72A71E0, 16 bytes long.
 Data: <&#192; *&#231;)           > C0 0E 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000229E72A6880, 16 bytes long.
 Data: <  *&#231;)           > 98 0E 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229E72A1B00, 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 0x00000229E72A7190, 16 bytes long.
 Data: <p *&#231;)           > 70 0E 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000229E72A18C0, 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 0x00000229E72A6C40, 16 bytes long.
 Data: <&#184; *&#231;)           > B8 0D 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000229E72A6A60, 16 bytes long.
 Data: <  *&#231;)           > 90 0D 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000229E72A6A10, 16 bytes long.
 Data: <h *&#231;)           > 68 0D 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229E72A6E20, 16 bytes long.
 Data: <@ *&#231;)           > 40 0D 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000229E72A6FB0, 16 bytes long.
 Data: <  *&#231;)           > 18 0D 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000229E72A70A0, 16 bytes long.
 Data: <&#240; *&#231;)           > F0 0C 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000229E72A6650, 16 bytes long.
 Data: <@a*&#231;)           > 40 61 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000229E72A6140, 40 bytes long.
 Data: <Pf*&#231;)   @&#133; &#233;)   > 50 66 2A E7 29 02 00 00 40 85 02 E9 29 02 00 00 
{260} normal block at 0x00000229E72A66F0, 16 bytes long.
 Data: <&#208; *&#231;)           > D0 0C 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229E72A7140, 16 bytes long.
 Data: <&#168; *&#231;)           > A8 0C 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000229E72A19E0, 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 0x00000229E72A6740, 16 bytes long.
 Data: <  *&#231;)           > 80 0C 2A E7 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000229E72A0C80, 992 bytes long.
 Data: <@g*&#231;)   &#224; *&#231;)   > 40 67 2A E7 29 02 00 00 E0 19 2A E7 29 02 00 00 
{92} normal block at 0x00000229E72A2220, 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 0x00000229E729DEB0, 16 bytes long.
 Data: <0&#222;(&#231;)           > 30 DE 28 E7 29 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000229E728DE30, 40 bytes long.
 Data: <&#176;&#222;)&#231;)    "*&#231;)   > B0 DE 29 E7 29 02 00 00 20 22 2A E7 29 02 00 00 
{69} normal block at 0x00000229E729DCD0, 16 bytes long.
 Data: < &#234;&#241;H&#247;           > 80 EA F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000229E729DF50, 16 bytes long.
 Data: <@&#233;&#241;H&#247;           > 40 E9 F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000229E729DC80, 16 bytes long.
 Data: <&#248;W&#238;H&#247;           > F8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000229E729E400, 16 bytes long.
 Data: <&#216;W&#238;H&#247;           > D8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000229E729EB30, 16 bytes long.
 Data: <P &#238;H&#247;           > 50 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000229E729DC30, 16 bytes long.
 Data: <0 &#238;H&#247;           > 30 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000229E729EA90, 16 bytes long.
 Data: <&#224; &#238;H&#247;           > E0 02 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000229E729E680, 16 bytes long.
 Data: <  &#238;H&#247;           > 10 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000229E729EB80, 16 bytes long.
 Data: <p &#238;H&#247;           > 70 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000229E729EAE0, 16 bytes long.
 Data: < &#192;&#236;H&#247;           > 18 C0 EC 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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