Task 38613473

Name MCL1_A27_A40_r0_2-QUICO_ATM_OpenFF_MCL1-0-6-RND8563_4
Workunit 31560443
Created 16 Apr 2026, 20:36:07 UTC
Sent 16 Apr 2026, 20:36:12 UTC
Report deadline 21 Apr 2026, 20:36:12 UTC
Received 16 Apr 2026, 22:52:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 16 min 17 sec
CPU time 2 hours 10 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 486.30 MB
Peak swap size 12.62 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:36:53 (30276): wrapper (7.9.26016): starting
22:36:53 (30276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
22:36:54 (30276): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:36:54 (30276): 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
00:52:34 (30276): C:/Windows/system32/cmd.exe exited; CPU time 7824.343750
00:52:34 (30276): 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: 136291987 bytes.
Dumping objects ->
{3835232} normal block at 0x0000024BB2AF7490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000024BB2AF7420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000024BB2AF7340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x0000024BB2AF7260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000024BB2AF71F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000024BB499D240, 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) : {3835144} normal block at 0x0000024BB2AEE140, 8 bytes long.
 Data: <   &#179;K   > 00 00 1B B3 4B 02 00 00 
{3833957} normal block at 0x0000024BB2AEDE70, 8 bytes long.
 Data: <`&#231;&#173; K   > 60 E7 AD B2 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024BB2AE1BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024BB2AE2970, 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 0x0000024BB2AF7A80, 16 bytes long.
 Data: <&#248;&#139;&#175; K           > F8 8B AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024BB2AF80C0, 16 bytes long.
 Data: <&#208;&#139;&#175; K           > D0 8B AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024BB2AF1CD0, 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 0x0000024BB2AF8070, 16 bytes long.
 Data: <&#168;&#139;&#175; K           > A8 8B AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024BB2AF84D0, 16 bytes long.
 Data: < &#139;&#175; K           > 80 8B AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024BB2AF8110, 16 bytes long.
 Data: <X&#139;&#175; K           > 58 8B AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024BB2AF8020, 16 bytes long.
 Data: <0&#139;&#175; K           > 30 8B AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024BB2AF7500, 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 0x0000024BB2AF78F0, 16 bytes long.
 Data: <&#232; &#175; K           > E8 18 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024BB2AF2390, 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 0x0000024BB2AF7990, 16 bytes long.
 Data: <&#192; &#175; K           > C0 18 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024BB2AF7E40, 16 bytes long.
 Data: <  &#175; K           > 98 18 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024BB2AF7C10, 16 bytes long.
 Data: <p &#175; K           > 70 18 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024BB2AF7CB0, 16 bytes long.
 Data: <H &#175; K           > 48 18 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024BB2AF7EE0, 16 bytes long.
 Data: <  &#175; K           > 20 18 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024BB2AF8160, 16 bytes long.
 Data: <&#248; &#175; K           > F8 17 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024BB2AF1F70, 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 0x0000024BB2AF86B0, 16 bytes long.
 Data: <&#208; &#175; K           > D0 17 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024BB2AF17D0, 320 bytes long.
 Data: <&#176;&#134;&#175; K   p &#175; K   > B0 86 AF B2 4B 02 00 00 70 1F AF B2 4B 02 00 00 
{274} normal block at 0x0000024BB2AF78A0, 16 bytes long.
 Data: < &#139;&#175; K           > 10 8B AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024BB2AF8390, 16 bytes long.
 Data: <&#232;&#138;&#175; K           > E8 8A AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024BB2AF2330, 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 0x0000024BB2AF7C60, 16 bytes long.
 Data: <&#192;&#138;&#175; K           > C0 8A AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024BB2AF1DF0, 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 0x0000024BB2AF85C0, 16 bytes long.
 Data: < &#138;&#175; K           > 08 8A AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024BB2AF7800, 16 bytes long.
 Data: <&#224;&#137;&#175; K           > E0 89 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024BB2AF8200, 16 bytes long.
 Data: <&#184;&#137;&#175; K           > B8 89 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024BB2AF8610, 16 bytes long.
 Data: < &#137;&#175; K           > 90 89 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024BB2AF8480, 16 bytes long.
 Data: <h&#137;&#175; K           > 68 89 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024BB2AF7D00, 16 bytes long.
 Data: <@&#137;&#175; K           > 40 89 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024BB2AF7FD0, 16 bytes long.
 Data: <&#208;r&#175; K           > D0 72 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024BB2AF72D0, 40 bytes long.
 Data: <&#208; &#175; K   @&#210; &#180;K   > D0 7F AF B2 4B 02 00 00 40 D2 99 B4 4B 02 00 00 
{260} normal block at 0x0000024BB2AF77B0, 16 bytes long.
 Data: < &#137;&#175; K           > 20 89 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024BB2AF7760, 16 bytes long.
 Data: <&#248; &#175; K           > F8 88 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024BB2AF1BB0, 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 0x0000024BB2AF7F30, 16 bytes long.
 Data: <&#208; &#175; K           > D0 88 AF B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024BB2AF88D0, 992 bytes long.
 Data: <0 &#175; K   &#176; &#175; K   > 30 7F AF B2 4B 02 00 00 B0 1B AF B2 4B 02 00 00 
{92} normal block at 0x0000024BB2AF2210, 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 0x0000024BB2AEECD0, 16 bytes long.
 Data: < &#244;&#173; K           > 20 F4 AD B2 4B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024BB2ADF420, 40 bytes long.
 Data: <&#208;&#236;&#174; K    "&#175; K   > D0 EC AE B2 4B 02 00 00 10 22 AF B2 4B 02 00 00 
{69} normal block at 0x0000024BB2AEEAA0, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024BB2AEE370, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024BB2AEEB90, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024BB2AEE5A0, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024BB2AEEB40, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024BB2AEE320, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024BB2AEDDD0, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024BB2AEE2D0, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024BB2AEEC80, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024BB2AEEBE0, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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