Task 38599235

Name MCL1_A33_A29_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND9648_0
Workunit 31554188
Created 8 Apr 2026, 16:05:10 UTC
Sent 8 Apr 2026, 16:05:24 UTC
Report deadline 13 Apr 2026, 16:05:24 UTC
Received 8 Apr 2026, 18:19:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651735
Run time 2 hours 7 min 21 sec
CPU time 1 hours 59 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.91 MB
Peak swap size 6.71 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:12:30 (10124): wrapper (7.9.26016): starting
12:12:30 (10124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A29_0.pdb
QB_A33_A29_0.xml
QB_A33_A29.inpcrd
QB_A33_A29_input.yaml
QB_A33_A29.pdb
QB_A33_A29.prmtop
QB_A33_A29_sys.xml
run.bat
run.sh
12:12:31 (10124): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:12:31 (10124): 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\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:\ProgramData\BOINC\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
14:18:59 (10124): C:/Windows/system32/cmd.exe exited; CPU time 7188.218750
14:18:59 (10124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 94172481 bytes.
Dumping objects ->
{3835587} normal block at 0x000001FD61081100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x000001FD61081020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001FD61080990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835554} normal block at 0x000001FD61081170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001FD61080840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835512} normal block at 0x000001FD5F42FA70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835499} normal block at 0x000001FD5F420600, 8 bytes long.
 Data: <  ;_&#253;   > 00 00 3B 5F FD 01 00 00 
{3833963} normal block at 0x000001FD5F4202E0, 8 bytes long.
 Data: <0IE_&#253;   > 30 49 45 5F FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FD5F400660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FD5F407C00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001FD5F420560, 16 bytes long.
 Data: <H,B_&#253;           > 48 2C 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FD5F420510, 16 bytes long.
 Data: < ,B_&#253;           > 20 2C 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FD5F42F4C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001FD5F41FA70, 16 bytes long.
 Data: <&#248;+B_&#253;           > F8 2B 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD5F4204C0, 16 bytes long.
 Data: <&#208;+B_&#253;           > D0 2B 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD5F41FA20, 16 bytes long.
 Data: <&#168;+B_&#253;           > A8 2B 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FD5F420290, 16 bytes long.
 Data: < +B_&#253;           > 80 2B 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FD5F4238C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001FD5F420240, 16 bytes long.
 Data: <&#232;pA_&#253;           > E8 70 41 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FD5F42F580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001FD5F4205B0, 16 bytes long.
 Data: <&#192;pA_&#253;           > C0 70 41 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD5F420100, 16 bytes long.
 Data: < pA_&#253;           > 98 70 41 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD5F4201F0, 16 bytes long.
 Data: <ppA_&#253;           > 70 70 41 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FD5F4200B0, 16 bytes long.
 Data: <HpA_&#253;           > 48 70 41 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD5F41FFC0, 16 bytes long.
 Data: < pA_&#253;           > 20 70 41 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD5F41FF70, 16 bytes long.
 Data: <&#248;oA_&#253;           > F8 6F 41 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD5F42EAA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001FD5F41FED0, 16 bytes long.
 Data: <&#208;oA_&#253;           > D0 6F 41 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD5F416FD0, 320 bytes long.
 Data: <&#208;&#254;A_&#253;   &#160;&#234;B_&#253;   > D0 FE 41 5F FD 01 00 00 A0 EA 42 5F FD 01 00 00 
{277} normal block at 0x000001FD5F41FE30, 16 bytes long.
 Data: <`+B_&#253;           > 60 2B 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FD5F41FF20, 16 bytes long.
 Data: <8+B_&#253;           > 38 2B 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FD5F42F2E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001FD5F41F9D0, 16 bytes long.
 Data: < +B_&#253;           > 10 2B 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD5F42EDA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001FD5F4201A0, 16 bytes long.
 Data: <X*B_&#253;           > 58 2A 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FD5F41FB60, 16 bytes long.
 Data: <0*B_&#253;           > 30 2A 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD5F41FDE0, 16 bytes long.
 Data: < *B_&#253;           > 08 2A 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FD5F420830, 16 bytes long.
 Data: <&#224;)B_&#253;           > E0 29 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD5F41F8E0, 16 bytes long.
 Data: <&#184;)B_&#253;           > B8 29 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD5F41FE80, 16 bytes long.
 Data: < )B_&#253;           > 90 29 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD5F4203D0, 16 bytes long.
 Data: <P8B_&#253;           > 50 38 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD5F423850, 40 bytes long.
 Data: <&#208; B_&#253;   p&#250;B_&#253;   > D0 03 42 5F FD 01 00 00 70 FA 42 5F FD 01 00 00 
{263} normal block at 0x000001FD5F41F980, 16 bytes long.
 Data: <p)B_&#253;           > 70 29 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD5F420380, 16 bytes long.
 Data: <H)B_&#253;           > 48 29 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FD5F42F220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001FD5F41FD40, 16 bytes long.
 Data: < )B_&#253;           > 20 29 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FD5F422920, 992 bytes long.
 Data: <@&#253;A_&#253;    &#242;B_&#253;   > 40 FD 41 5F FD 01 00 00 20 F2 42 5F FD 01 00 00 
{95} normal block at 0x000001FD5F413720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001FD5F41FD90, 16 bytes long.
 Data: < 6B_&#253;           > 90 36 42 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FD5F423690, 40 bytes long.
 Data: < &#253;A_&#253;    7A_&#253;   > 90 FD 41 5F FD 01 00 00 20 37 41 5F FD 01 00 00 
{72} normal block at 0x000001FD5F4206F0, 16 bytes long.
 Data: < &#234;&#234;&#185;&#247;           > 80 EA EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FD5F418750, 16 bytes long.
 Data: <@&#233;&#234;&#185;&#247;           > 40 E9 EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FD5F418480, 16 bytes long.
 Data: <&#248;W&#231;&#185;&#247;           > F8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FD5F418390, 16 bytes long.
 Data: <&#216;W&#231;&#185;&#247;           > D8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD5F418340, 16 bytes long.
 Data: <P &#231;&#185;&#247;           > 50 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD5F418700, 16 bytes long.
 Data: <0 &#231;&#185;&#247;           > 30 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD5F4182F0, 16 bytes long.
 Data: <&#224; &#231;&#185;&#247;           > E0 02 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD5F4182A0, 16 bytes long.
 Data: <  &#231;&#185;&#247;           > 10 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD5F4191A0, 16 bytes long.
 Data: <p &#231;&#185;&#247;           > 70 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD5F419150, 16 bytes long.
 Data: < &#192;&#229;&#185;&#247;           > 18 C0 E5 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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