Task 38598280

Name PTP1B_A20_A04_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND7295_2
Workunit 31553645
Created 8 Apr 2026, 9:17:38 UTC
Sent 8 Apr 2026, 9:19:17 UTC
Report deadline 13 Apr 2026, 9:19:17 UTC
Received 8 Apr 2026, 12:49:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643393
Run time 2 hours 29 min 1 sec
CPU time 2 hours 27 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 610.04 MB
Peak swap size 3.78 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:21:30 (16352): wrapper (7.9.26016): starting
12:21:30 (16352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
12:21:31 (16352): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:21:31 (16352): 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\14\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\14\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
14:49:19 (16352): C:/Windows/system32/cmd.exe exited; CPU time 8857.640625
14:49:19 (16352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 119392119 bytes.
Dumping objects ->
{3846850} normal block at 0x00000293EFA26430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3846839} normal block at 0x00000293EFA263C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3846828} normal block at 0x00000293EFA26890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3846817} normal block at 0x00000293EFA26040, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3846806} normal block at 0x00000293EFA265F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3846775} normal block at 0x00000293EF9C94B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3846764} normal block at 0x00000293EFA67950, 141 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) : {3846761} normal block at 0x00000293EFA659C0, 8 bytes long.
 Data: <  y&#239;&#147;   > 00 00 79 EF 93 02 00 00 
{3846163} normal block at 0x00000293EFA67880, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3845581} normal block at 0x00000293EFA657E0, 8 bytes long.
 Data: <0&#234;&#146;&#239;&#147;   > 30 EA 92 EF 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000293EDE8F330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000293EDE77400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000293EDE906E0, 16 bytes long.
 Data: <h &#233;&#237;&#147;           > 68 15 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000293EDE90690, 16 bytes long.
 Data: <@ &#233;&#237;&#147;           > 40 15 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000293EDE89270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000293EDE90FF0, 16 bytes long.
 Data: <  &#233;&#237;&#147;           > 18 15 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000293EDE90E60, 16 bytes long.
 Data: <&#240; &#233;&#237;&#147;           > F0 14 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000293EDE909B0, 16 bytes long.
 Data: <&#200; &#233;&#237;&#147;           > C8 14 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000293EDE905F0, 16 bytes long.
 Data: <&#160; &#233;&#237;&#147;           > A0 14 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000293EDE8B6F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000293EDE90E10, 16 bytes long.
 Data: <(P&#231;&#237;&#147;           > 28 50 E7 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000293EDE897B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000293EDE905A0, 16 bytes long.
 Data: < P&#231;&#237;&#147;           > 00 50 E7 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000293EDE90FA0, 16 bytes long.
 Data: <&#216;O&#231;&#237;&#147;           > D8 4F E7 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000293EDE91040, 16 bytes long.
 Data: <&#176;O&#231;&#237;&#147;           > B0 4F E7 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000293EDE90820, 16 bytes long.
 Data: < O&#231;&#237;&#147;           > 88 4F E7 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000293EDE90500, 16 bytes long.
 Data: <`O&#231;&#237;&#147;           > 60 4F E7 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000293EDE90DC0, 16 bytes long.
 Data: <8O&#231;&#237;&#147;           > 38 4F E7 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000293EDE89E10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000293EDE90370, 16 bytes long.
 Data: < O&#231;&#237;&#147;           > 10 4F E7 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000293EDE74F10, 320 bytes long.
 Data: <p &#233;&#237;&#147;    &#158;&#232;&#237;&#147;   > 70 03 E9 ED 93 02 00 00 10 9E E8 ED 93 02 00 00 
{273} normal block at 0x00000293EDE90320, 16 bytes long.
 Data: <  &#233;&#237;&#147;           > 80 14 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000293EDE90D70, 16 bytes long.
 Data: <X &#233;&#237;&#147;           > 58 14 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000293EDE89750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000293EDE911D0, 16 bytes long.
 Data: <0 &#233;&#237;&#147;           > 30 14 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000293EDE89DB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000293EDE90B40, 16 bytes long.
 Data: <x &#233;&#237;&#147;           > 78 13 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000293EDE90960, 16 bytes long.
 Data: <P &#233;&#237;&#147;           > 50 13 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000293EDE90870, 16 bytes long.
 Data: <( &#233;&#237;&#147;           > 28 13 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000293EDE91130, 16 bytes long.
 Data: <  &#233;&#237;&#147;           > 00 13 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000293EDE90D20, 16 bytes long.
 Data: <&#216; &#233;&#237;&#147;           > D8 12 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000293EDE90F50, 16 bytes long.
 Data: <&#176; &#233;&#237;&#147;           > B0 12 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000293EDE90460, 16 bytes long.
 Data: < &#178;&#232;&#237;&#147;           > 90 B2 E8 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000293EDE8B290, 40 bytes long.
 Data: <` &#233;&#237;&#147;   &#176;&#148;&#156;&#239;&#147;   > 60 04 E9 ED 93 02 00 00 B0 94 9C EF 93 02 00 00 
{259} normal block at 0x00000293EDE90550, 16 bytes long.
 Data: <  &#233;&#237;&#147;           > 90 12 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000293EDE90EB0, 16 bytes long.
 Data: <h &#233;&#237;&#147;           > 68 12 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000293EDE89210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000293EDE90CD0, 16 bytes long.
 Data: <@ &#233;&#237;&#147;           > 40 12 E9 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000293EDE91240, 992 bytes long.
 Data: <&#208; &#233;&#237;&#147;    &#146;&#232;&#237;&#147;   > D0 0C E9 ED 93 02 00 00 10 92 E8 ED 93 02 00 00 
{91} normal block at 0x00000293EDE896F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000293EDE869A0, 16 bytes long.
 Data: <@&#177;&#232;&#237;&#147;           > 40 B1 E8 ED 93 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000293EDE8B140, 40 bytes long.
 Data: <&#160;i&#232;&#237;&#147;   &#240;&#150;&#232;&#237;&#147;   > A0 69 E8 ED 93 02 00 00 F0 96 E8 ED 93 02 00 00 
{68} normal block at 0x00000293EDE86BD0, 16 bytes long.
 Data: < &#234;&#178;W&#246;           > 80 EA B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000293EDE863B0, 16 bytes long.
 Data: <@&#233;&#178;W&#246;           > 40 E9 B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000293EDE86360, 16 bytes long.
 Data: <&#248;W&#175;W&#246;           > F8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000293EDE87210, 16 bytes long.
 Data: <&#216;W&#175;W&#246;           > D8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000293EDE86C70, 16 bytes long.
 Data: <P &#175;W&#246;           > 50 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000293EDE86A90, 16 bytes long.
 Data: <0 &#175;W&#246;           > 30 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000293EDE871C0, 16 bytes long.
 Data: <&#224; &#175;W&#246;           > E0 02 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000293EDE87120, 16 bytes long.
 Data: <  &#175;W&#246;           > 10 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000293EDE86B30, 16 bytes long.
 Data: <p &#175;W&#246;           > 70 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000293EDE86950, 16 bytes long.
 Data: < &#192;&#173;W&#246;           > 18 C0 AD 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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