Task 38607946

Name CDK2_A03_A13_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND8830_0
Workunit 31561367
Created 14 Apr 2026, 14:57:55 UTC
Sent 14 Apr 2026, 14:58:16 UTC
Report deadline 19 Apr 2026, 14:58:16 UTC
Received 15 Apr 2026, 15:13:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 4 hours 59 min
CPU time 4 hours 59 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 844.49 MB
Peak swap size 13.17 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:43:54 (2136): wrapper (7.9.26016): starting
11:43:54 (2136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
11:43:55 (2136): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:43:55 (2136): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
16:41:37 (2136): C:/Windows/system32/cmd.exe exited; CPU time 17940.546875
16:41:37 (2136): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 564701303 bytes.
Dumping objects ->
{3835538} normal block at 0x000001FEE20A7C30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000001FEE3F52CB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000001FEE3F528F0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x000001FEE3F526B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000001FEE3F52950, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000001FEE20A7ED0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001FEE20F2AE0, 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) : {3835449} normal block at 0x000001FEE209DE20, 8 bytes long.
 Data: <  u&#226;&#254;   > 00 00 75 E2 FE 01 00 00 
{3834673} normal block at 0x000001FEE20F2A10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001FEE209DBA0, 8 bytes long.
 Data: <`\&#246;&#227;&#254;   > 60 5C F6 E3 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001FEE2091510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FEE2092570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001FEE20A8890, 16 bytes long.
 Data: <x  &#226;&#254;           > 78 0D 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FEE20A8A70, 16 bytes long.
 Data: <P  &#226;&#254;           > 50 0D 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FEE20A1E20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001FEE20A8930, 16 bytes long.
 Data: <(  &#226;&#254;           > 28 0D 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FEE20A84D0, 16 bytes long.
 Data: <   &#226;&#254;           > 00 0D 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FEE20A9150, 16 bytes long.
 Data: <&#216;  &#226;&#254;           > D8 0C 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FEE20A8A20, 16 bytes long.
 Data: <&#176;  &#226;&#254;           > B0 0C 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FEE20A7F40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001FEE20A8980, 16 bytes long.
 Data: <   &#226;&#254;           > 88 0F 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FEE20A1B20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001FEE20A89D0, 16 bytes long.
 Data: <`  &#226;&#254;           > 60 0F 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FEE20A8480, 16 bytes long.
 Data: <8  &#226;&#254;           > 38 0F 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FEE20A8B60, 16 bytes long.
 Data: <   &#226;&#254;           > 10 0F 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FEE20A9060, 16 bytes long.
 Data: <&#232;  &#226;&#254;           > E8 0E 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FEE20A88E0, 16 bytes long.
 Data: <&#192;  &#226;&#254;           > C0 0E 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FEE20A8430, 16 bytes long.
 Data: <   &#226;&#254;           > 98 0E 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FEE20A1160, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001FEE20A9100, 16 bytes long.
 Data: <p  &#226;&#254;           > 70 0E 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FEE20A0E70, 320 bytes long.
 Data: < &#145; &#226;&#254;   `  &#226;&#254;   > 00 91 0A E2 FE 01 00 00 60 11 0A E2 FE 01 00 00 
{268} normal block at 0x000001FEE20A87A0, 16 bytes long.
 Data: <   &#226;&#254;           > 90 0C 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEE20A9240, 16 bytes long.
 Data: <h  &#226;&#254;           > 68 0C 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FEE20A13A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001FEE20A8390, 16 bytes long.
 Data: <@  &#226;&#254;           > 40 0C 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FEE20A1340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001FEE20A8CF0, 16 bytes long.
 Data: <   &#226;&#254;           > 88 0B 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FEE20A8340, 16 bytes long.
 Data: <`  &#226;&#254;           > 60 0B 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FEE20A8E80, 16 bytes long.
 Data: <8  &#226;&#254;           > 38 0B 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FEE20A8840, 16 bytes long.
 Data: <   &#226;&#254;           > 10 0B 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FEE20A8CA0, 16 bytes long.
 Data: <&#232;  &#226;&#254;           > E8 0A 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FEE20A90B0, 16 bytes long.
 Data: <&#192;  &#226;&#254;           > C0 0A 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FEE20A82F0, 16 bytes long.
 Data: <   &#226;&#254;           > 00 81 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FEE20A8100, 40 bytes long.
 Data: <&#240;&#130; &#226;&#254;   &#208;~ &#226;&#254;   > F0 82 0A E2 FE 01 00 00 D0 7E 0A E2 FE 01 00 00 
{254} normal block at 0x000001FEE20A83E0, 16 bytes long.
 Data: <&#160;  &#226;&#254;           > A0 0A 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FEE20A8B10, 16 bytes long.
 Data: <x  &#226;&#254;           > 78 0A 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FEE20A1DC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001FEE20A91A0, 16 bytes long.
 Data: <P  &#226;&#254;           > 50 0A 0A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001FEE20A0A50, 992 bytes long.
 Data: <&#160;&#145; &#226;&#254;   &#192;  &#226;&#254;   > A0 91 0A E2 FE 01 00 00 C0 1D 0A E2 FE 01 00 00 
{86} normal block at 0x000001FEE20A17C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001FEE209E820, 16 bytes long.
 Data: <0&#197; &#226;&#254;           > 30 C5 08 E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001FEE208C530, 40 bytes long.
 Data: < &#232;	&#226;&#254;   &#192;  &#226;&#254;   > 20 E8 09 E2 FE 01 00 00 C0 17 0A E2 FE 01 00 00 
{63} normal block at 0x000001FEE209E230, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FEE209E140, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FEE209DDD0, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FEE209D9C0, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FEE209DC40, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FEE209DD80, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FEE209E500, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FEE209E000, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FEE209DB00, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001FEE209E4B0, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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